GENERAL INFO
Title:
Int7b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5517
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:
-1253.52848967
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.6999
1.0613
-2.6523
7.2835
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0026
-133.6592
-131.1442
-1.4116
-9.0799
-2.1947
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.52848967
Eh
Zero-point correction
0.392003
Eh
Thermal correction to Energy
0.416185
Eh
Thermal correction to Enthalpy
0.417129
Eh
Thermal correction to Gibbs Free Energy
0.335661
Eh
Sum of electronic and zero-point Energies
-1253.136487
Eh
Sum of electronic and thermal Energies
-1253.112305
Eh
Sum of electronic and thermal Enthalpies
-1253.111361
Eh
Sum of electronic and thermal Free Energies
-1253.192829
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8480
31.2122
38.2450
45.7520
52.9793
55.7744
66.9358
83.5009
96.5094
118.2380
142.1034
147.8425
151.4253
176.2675
180.9010
225.4342
226.0767
243.0756
253.0644
256.6192
264.1309
269.4590
274.4470
316.6024
340.3096
361.9019
382.2332
408.1746
408.6621
414.4482
437.1670
509.9936
520.7209
540.5243
570.3075
619.9336
621.2613
664.6268
701.0827
702.8195
714.0851
718.6050
769.8600
777.2076
778.0161
780.2124
809.6794
817.6425
852.7649
854.6351
860.4678
869.6868
871.7823
905.1827
909.1477
925.0980
940.5266
964.7877
968.0343
971.5888
972.9063
977.9241
980.0894
999.1814
1004.5745
1006.8689
1012.4954
1033.7290
1053.0941
1056.2341
1072.8143
1093.9676
1105.0653
1123.1470
1151.1147
1153.8108
1161.8040
1172.8301
1185.0146
1193.3005
1202.7490
1271.4418
1289.9993
1319.8470
1320.7967
1327.0922
1329.6048
1339.3058
1344.1304
1361.8729
1372.6549
1393.8721
1418.3092
1427.8703
1431.4201
1431.7103
1432.7988
1439.0030
1447.4122
1457.2535
1464.0075
1475.3490
1482.1660
1515.7093
1531.0898
1588.8404
1645.2812
1646.6519
1666.6200
1669.1010
3012.8732
3042.3263
3046.0259
3047.5486
3061.5574
3093.8240
3113.5985
3125.0813
3143.7464
3146.8464
3147.4412
3157.5027
3159.5126
3161.4133
3167.1841
3168.2516
3171.9716
3176.8373
3185.3567
3186.3517
3191.5751
3194.3805
3201.5458
3203.9856
3209.9783
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.6999
1.0613
-2.6523
7.2835
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0026
-133.6592
-131.1442
-1.4116
-9.0799
-2.1947
Report data
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