GENERAL INFO
Title:
S27-Int3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27713
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C18H27AuOP
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1254.39282795
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
18.9741
6.3069
1.4889
20.0502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.5472
-92.4853
-92.1113
32.9052
14.4915
38.5818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1254.39282795
Eh
Zero-point correction
0.407875
Eh
Thermal correction to Energy
0.433382
Eh
Thermal correction to Enthalpy
0.434326
Eh
Thermal correction to Gibbs Free Energy
0.350963
Eh
Sum of electronic and zero-point Energies
-1253.984953
Eh
Sum of electronic and thermal Energies
-1253.959446
Eh
Sum of electronic and thermal Enthalpies
-1253.958502
Eh
Sum of electronic and thermal Free Energies
-1254.041865
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0475
31.4635
40.7584
43.9642
68.8345
80.9437
93.8729
101.5359
105.9213
126.1138
135.8463
142.4030
159.5487
163.8463
175.7273
179.6676
183.1399
187.4608
202.3440
209.9068
216.7731
237.4723
248.4572
256.0977
261.4954
293.1607
304.7782
319.2881
346.8387
378.3837
408.5889
429.3475
458.1839
474.7223
489.7626
517.9792
543.1831
573.8235
617.5350
662.1728
667.0304
694.1005
724.7571
738.8637
740.4692
761.2658
784.5504
816.5722
819.4464
838.8690
847.0294
871.3585
883.3190
884.8561
885.8691
903.3109
938.4439
962.2031
972.5340
985.7851
987.4208
998.8233
999.6952
1013.4507
1015.7868
1034.8119
1069.1169
1077.1946
1091.7485
1116.5786
1155.6992
1184.1450
1192.8821
1202.5899
1206.5553
1223.2558
1228.4484
1241.9828
1268.6980
1279.2088
1291.1539
1310.8606
1338.2883
1350.5551
1353.4430
1354.3487
1368.7268
1372.9836
1380.3662
1399.3401
1420.6640
1449.6246
1466.2183
1470.3506
1474.1915
1477.9376
1478.5769
1486.7339
1487.1566
1492.6114
1496.6578
1498.0601
1503.0323
1504.8985
1513.8610
1516.4848
1522.7512
1534.8370
1621.8935
1632.1179
1660.5722
2961.0102
3011.8743
3022.5385
3024.8944
3046.0411
3050.5651
3059.9686
3061.1921
3062.1784
3064.0034
3086.4322
3087.5838
3090.1216
3137.5871
3146.2339
3147.0958
3147.5949
3153.0252
3154.5842
3155.9903
3156.9632
3180.9574
3182.4853
3183.1590
3196.1073
3211.7668
3227.0621
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
18.9741
6.3070
1.4888
20.0502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.5472
-92.4852
-92.1113
32.9051
14.4915
38.5818
Report data
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