GENERAL INFO
Title:
Int2h
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5408
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
de Orbe, M. Elena
Formula:
C 13 H 15 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
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-980.886460487
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5026
-1.5967
5.8212
7.5306
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.3550
-93.7149
-51.0625
6.1524
-18.0186
-17.3506
JOB
|
Energies
Energy
Value
Units
SCF Done:
-980.886460487
Eh
Zero-point correction
0.235321
Eh
Thermal correction to Energy
0.253615
Eh
Thermal correction to Enthalpy
0.254559
Eh
Thermal correction to Gibbs Free Energy
0.185627
Eh
Sum of electronic and zero-point Energies
-980.651140
Eh
Sum of electronic and thermal Energies
-980.632845
Eh
Sum of electronic and thermal Enthalpies
-980.631901
Eh
Sum of electronic and thermal Free Energies
-980.700833
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.3310
34.5500
37.9590
55.6995
58.3167
75.3941
84.2548
147.1498
154.1245
176.7804
191.3749
216.9507
231.0985
248.2521
249.7762
259.4731
274.9175
329.9393
345.1631
368.2883
400.0279
402.3980
491.2622
528.8162
585.8480
606.8921
627.7211
646.7667
674.6794
691.6341
702.4383
709.1266
772.0877
776.5205
778.8017
803.5975
853.1033
861.6482
873.6402
946.9779
966.0775
969.2037
972.6897
979.6512
986.0723
1008.8136
1014.2996
1050.4436
1101.3140
1161.9713
1178.0906
1316.8804
1320.0596
1321.3040
1323.2032
1335.6850
1368.5863
1419.5938
1426.2267
1430.4924
1432.6534
1435.9350
1446.4946
1473.6619
1522.5977
1631.2738
1660.0708
2051.3008
2285.0388
3043.9606
3046.8958
3048.0028
3145.1666
3147.7175
3148.7560
3157.7339
3159.9311
3162.0222
3188.8314
3194.1934
3199.3100
3206.2134
3211.3725
3343.3498
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5026
-1.5967
5.8213
7.5306
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.3550
-93.7149
-51.0625
6.1524
-18.0186
-17.3506
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