GENERAL INFO
Title:
Int10b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5509
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 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:
-1253.53477577
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4767
7.9630
-7.0804
11.2084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.9853
-103.3970
-120.6347
6.1754
14.2263
-13.4198
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.53477577
Eh
Zero-point correction
0.392188
Eh
Thermal correction to Energy
0.416742
Eh
Thermal correction to Enthalpy
0.417686
Eh
Thermal correction to Gibbs Free Energy
0.336069
Eh
Sum of electronic and zero-point Energies
-1253.142587
Eh
Sum of electronic and thermal Energies
-1253.118034
Eh
Sum of electronic and thermal Enthalpies
-1253.117089
Eh
Sum of electronic and thermal Free Energies
-1253.198707
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.5394
37.2409
42.6316
46.9842
52.7186
56.0981
60.0407
80.5306
116.1697
122.0296
143.5750
147.6989
151.8221
161.8397
178.1568
183.8030
209.8143
212.6022
219.5322
241.4654
250.2299
250.3488
295.8525
295.9761
328.8958
352.9309
367.8054
405.9587
412.6384
416.5431
432.9914
479.4515
533.4882
546.5735
575.5945
620.9526
624.4053
628.3040
670.9960
702.9788
703.2984
707.6737
716.2372
770.1699
776.3205
780.5775
782.2008
789.3474
799.0137
820.5275
852.4874
854.9059
860.7859
865.7724
918.9533
925.4217
931.4563
937.0290
957.3142
967.0953
967.6316
970.8287
971.3320
979.8721
999.8418
1003.4210
1004.6340
1009.0488
1026.8797
1053.2963
1057.9910
1061.7124
1099.4483
1102.8589
1120.3393
1125.3971
1156.3841
1164.3969
1189.2816
1204.3443
1282.1358
1314.4361
1318.2344
1324.5808
1333.3542
1337.9760
1339.6093
1357.8738
1364.2014
1387.7775
1410.5725
1417.6500
1422.6965
1424.6516
1431.7032
1434.9362
1441.1552
1441.7552
1466.3817
1473.4797
1477.3209
1480.0595
1530.0455
1532.2975
1591.1384
1641.4475
1644.5578
1665.6741
1667.9906
1699.8445
3044.1244
3046.9433
3047.4106
3048.5715
3121.9846
3138.7102
3145.8199
3146.6238
3146.9206
3147.4041
3158.0945
3158.6415
3158.9189
3160.1243
3169.5553
3179.6366
3181.7106
3186.4950
3189.8714
3193.9410
3194.1318
3200.5740
3206.9323
3207.8061
3240.5521
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4767
7.9630
-7.0804
11.2084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.9853
-103.3970
-120.6347
6.1754
14.2263
-13.4198
Report data
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