Biomedical Engineering Reference
In-Depth Information
etc. etc.
21 H 0.084857
22 C -0.103404
23 H 0.093449
Sum of Mulliken charges=0.00000
Above comeMulliken population analysis indices.As explained in earlier chapters, these
give a rough-and-ready decomposition of the molecular charge density, but the Mulliken
partitioning scheme is at best subjective and the numbers have to be treated with caution;
the numbers should only be used when comparing similar molecules calculated with the
same basis set.
Finallywe have a number of molecular properties, thought for the day andmost important
of all, timing for the calculation.
Dipole moment (field-independent basis, Debye):
X=-0.5064 Y=1.2770 Z=0.0362 Tot=1.3743
Quadrupole moment (field-independent basis, Debye-Ang):
XX=-75.3438 YY=-64.7431 ZZ=-75.3306
XY=0.6908 XZ=-4.1359 YZ=-3.8869
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=-3.5380 YY=7.0627 ZZ=-3.5248
XY=0.6908 XZ=-4.1359 YZ= -3.8869
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=-1.5522 YYY=32.4958 ZZZ=-1.2096 XYY=-0.4675
XXY=-1.0455 XXZ=-6.3241 XZZ=13.0673 YZZ=2.1498
YYZ=9.8991 XYZ=-6.7480
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-2014.3972 YYYY=-555.8933 ZZZZ=-188.9884 XXXY=-20.3528
XXXZ=-65.9431 YYYX=46.4166 YYYZ=-5.4711 ZZZX=-2.5108
ZZZY=-0.3561 XXYY=-464.9388 XXZZ=-423.3291 YYZZ=-138.1946
XXYZ=-52.7118 YYXZ=19.1827 ZZXY=2.9326
N-N=6.958408871868D+02 E-N=-2.683656283961D+03
KE=5.515438104516D+02
THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS
IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.
Job cpu time: 0 days 0 hours 6 minutes 2.0 seconds.
File lengths (MBytes): RWF=51 Int=0 D2E=0 Chk=12 Scr=1
17.1.1 GaussView, the Graphical User Interface for Gaussian 03
The early versions of Gaussian did not have a GUI, and geometry input by the tedious
Z-matrix was normal. A number of third-party GUIs appeared, which usually permitted
constructions of the molecule on-screen. Their 'output' was a .gjf, although this was often
hidden from the user.
