GENERAL INFO
Title:
32-TS3b-2b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27659
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C24H31AuO2P
Calculation type:
Geometry optimization TS
Method(s):
RBP86 - 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:
-1560.79723704
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5784
0.5984
0.2965
2.6635
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5140
-118.3988
-163.9745
-15.4206
2.7244
-26.7762
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1560.79723704
Eh
Zero-point correction
0.478606
Eh
Thermal correction to Energy
0.510264
Eh
Thermal correction to Enthalpy
0.511208
Eh
Thermal correction to Gibbs Free Energy
0.414004
Eh
Sum of electronic and zero-point Energies
-1560.318631
Eh
Sum of electronic and thermal Energies
-1560.286973
Eh
Sum of electronic and thermal Enthalpies
-1560.286029
Eh
Sum of electronic and thermal Free Energies
-1560.383233
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.5584
11.6900
23.0483
33.4685
35.7492
46.3703
48.7493
70.6250
72.0225
83.6252
103.6913
108.0484
127.0940
140.8023
145.3832
158.8069
163.4845
169.7347
173.5802
178.4185
185.0640
187.9311
193.8128
200.6533
205.5170
219.0916
226.0809
238.5026
244.1744
247.1775
254.3244
257.4611
279.9871
282.4152
318.8491
327.1454
338.5928
343.1784
391.4962
402.6746
419.7958
453.0625
470.3128
496.2109
509.2149
529.0474
555.7218
570.0816
607.7598
609.8948
626.4175
647.0661
652.2591
667.9823
678.0227
689.9947
694.9165
723.2373
726.6769
755.0709
766.5407
777.4340
785.4338
791.9580
794.4417
818.8964
825.5863
841.6480
849.8434
854.5676
867.2129
892.1030
919.0492
932.7880
940.5960
952.3853
953.0161
956.7844
958.1994
959.5470
964.0213
973.3900
981.7199
1010.3471
1026.0104
1040.3541
1047.2422
1073.7932
1077.8168
1137.4732
1139.0223
1139.8358
1141.1394
1162.1779
1171.3823
1174.5473
1180.1764
1184.5233
1192.2859
1207.4525
1223.3311
1225.7354
1267.3406
1294.0773
1295.7164
1299.0745
1317.4837
1319.6253
1323.4449
1334.9105
1341.8221
1348.8010
1376.5333
1385.7348
1402.8574
1418.9167
1424.1690
1427.7941
1427.9310
1429.0433
1435.5168
1435.9930
1437.3056
1438.7711
1448.5152
1456.5489
1460.3182
1463.6966
1464.2139
1466.6935
1470.3561
1476.1182
1477.3319
1480.8051
1490.3655
1563.5684
1567.7402
1586.4390
1593.9212
1596.6991
2905.5052
2947.1235
2951.3090
2952.4251
2978.0659
2984.9311
2985.5001
2986.5869
3012.8769
3014.8598
3015.8406
3018.8556
3039.4962
3055.7355
3076.0196
3076.8960
3077.4576
3084.9539
3085.9149
3088.3222
3088.4001
3091.7720
3100.6374
3101.8365
3104.9243
3108.3862
3115.4113
3118.3254
3124.4364
3135.9697
3175.7737
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5784
0.5984
0.2965
2.6635
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5140
-118.3988
-163.9745
-15.4206
2.7244
-26.7762
Report data
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