GENERAL INFO
Title:
TS(4a-4ab)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5541
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 Au 1 P 1
Calculation type:
Geometry optimization TS
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:
-1253.48191446
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0116
-2.3073
2.0286
10.4724
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-3.1501
-136.6232
-135.2898
-14.4777
-5.0406
0.3221
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.48191446
Eh
Zero-point correction
0.390915
Eh
Thermal correction to Energy
0.414805
Eh
Thermal correction to Enthalpy
0.415750
Eh
Thermal correction to Gibbs Free Energy
0.335032
Eh
Sum of electronic and zero-point Energies
-1253.090999
Eh
Sum of electronic and thermal Energies
-1253.067109
Eh
Sum of electronic and thermal Enthalpies
-1253.066165
Eh
Sum of electronic and thermal Free Energies
-1253.146883
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-28.6566
24.5838
30.8863
33.7069
44.0166
51.6480
69.9640
81.2342
93.4236
118.7663
130.0155
136.1721
152.5972
161.0752
174.4192
199.7273
205.5509
218.3679
229.3738
235.7002
246.0458
248.3828
257.5117
264.7733
337.4311
352.3441
389.1911
400.6469
410.4816
428.3387
452.7676
482.6959
505.1515
547.3276
561.0012
614.9092
620.9787
640.4774
661.5682
672.9140
699.7175
709.5567
727.9503
762.4955
767.3460
770.8949
791.1849
792.4473
797.6004
839.1887
853.9616
856.5566
865.7575
867.3278
881.4039
925.0955
958.3007
961.9031
964.9907
970.9932
971.6084
981.2956
999.3801
1001.3217
1002.6889
1004.0004
1010.7166
1031.0025
1036.0162
1053.4628
1060.0517
1097.2467
1101.1839
1123.7099
1155.9502
1159.1023
1170.5981
1180.6232
1184.6689
1212.4897
1282.6744
1308.9708
1316.6975
1318.4318
1322.4264
1334.4346
1335.5687
1348.0737
1357.1994
1362.0073
1383.3291
1385.8304
1410.9401
1424.9691
1429.4144
1435.4864
1437.0258
1437.6458
1449.9547
1450.4016
1473.0148
1477.9621
1499.2035
1526.4331
1554.5821
1619.0470
1630.0318
1650.5815
1656.3044
1665.7494
2978.5576
3028.5254
3039.4325
3042.4607
3042.5192
3071.7305
3116.1567
3128.2438
3140.0987
3141.3715
3142.0640
3150.3230
3151.3890
3153.1769
3165.3402
3166.1589
3179.5515
3184.8645
3197.6764
3198.9924
3202.9667
3211.3850
3218.5704
3232.9917
3235.0890
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0115
-2.3073
2.0286
10.4724
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-3.1501
-136.6231
-135.2898
-14.4778
-5.0406
0.3221
Report data
This HTML file