GENERAL INFO
Title:
Int1a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5537
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 12 H 19 Au 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-945.326745231
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0390
-0.2778
-1.8227
3.5546
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.2338
-92.1403
-92.1137
0.4935
6.1425
2.5746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-945.326745231
Eh
Zero-point correction
0.278548
Eh
Thermal correction to Energy
0.296082
Eh
Thermal correction to Enthalpy
0.297027
Eh
Thermal correction to Gibbs Free Energy
0.231761
Eh
Sum of electronic and zero-point Energies
-945.048197
Eh
Sum of electronic and thermal Energies
-945.030663
Eh
Sum of electronic and thermal Enthalpies
-945.029719
Eh
Sum of electronic and thermal Free Energies
-945.094984
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.5358
45.6718
55.1929
64.0393
76.5142
121.3020
142.8383
152.8618
175.1352
175.9418
178.9015
220.8866
246.6388
252.8577
258.4395
281.4086
308.0186
338.5012
347.2507
404.4030
417.0721
430.1976
470.0631
556.3946
579.9360
623.4849
697.3782
700.1743
752.1267
765.2356
772.9999
778.7088
808.6514
817.9840
855.9421
858.9896
861.6400
910.4508
944.3932
959.3994
965.0046
971.3566
973.7493
987.5686
1006.7559
1010.6829
1031.5895
1050.0197
1063.0750
1127.8215
1151.3178
1167.5599
1221.7944
1319.1726
1324.2191
1327.5011
1338.1679
1353.2381
1375.7353
1407.3681
1417.8181
1422.6434
1423.8964
1425.0470
1430.4687
1434.1754
1443.1636
1461.2942
1478.8728
1495.3059
1542.5174
1597.3077
1648.2754
1670.3110
3043.4326
3044.2772
3046.8950
3048.4170
3117.7625
3146.0314
3146.6977
3147.4313
3148.9889
3152.4725
3157.5732
3157.8086
3159.2911
3185.4193
3193.0672
3200.3089
3206.9382
3214.0730
3241.3577
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0390
-0.2778
-1.8227
3.5546
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.2338
-92.1403
-92.1137
0.4935
6.1425
2.5746
Report data
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