GENERAL INFO
Title:
TS(5-6)d
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5442
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 24 Br 1 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:
-1266.02090502
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8085
1.0583
-2.5863
5.5615
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1841
-139.4954
-149.9634
10.9293
-11.3442
6.2645
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.02090502
Eh
Zero-point correction
0.379650
Eh
Thermal correction to Energy
0.404906
Eh
Thermal correction to Enthalpy
0.405851
Eh
Thermal correction to Gibbs Free Energy
0.323033
Eh
Sum of electronic and zero-point Energies
-1265.641255
Eh
Sum of electronic and thermal Energies
-1265.615999
Eh
Sum of electronic and thermal Enthalpies
-1265.615054
Eh
Sum of electronic and thermal Free Energies
-1265.697872
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-78.3432
24.5536
41.5449
44.8105
55.9527
63.4002
67.5577
68.1483
77.4297
98.2637
123.7284
128.4762
145.4276
147.2009
168.9240
183.5876
199.1359
209.1853
220.1843
230.0306
240.1593
252.2120
255.6487
261.6530
298.3290
304.8533
313.1486
335.9341
342.5122
345.9972
405.7501
414.9910
464.8588
472.9948
492.4881
516.4512
530.1788
570.0036
585.2009
615.2967
629.2530
652.8438
690.3789
698.9340
714.4959
717.5433
759.0626
770.3491
773.6061
774.5175
787.2351
802.1731
804.7579
854.9638
860.1909
863.3090
883.2687
886.8467
928.2351
962.3287
964.9050
970.9891
973.4757
977.3731
985.6230
998.5655
1000.8382
1003.7975
1012.5593
1036.8370
1048.3045
1055.9942
1080.6744
1093.4138
1114.7428
1118.0502
1145.9573
1158.4948
1164.6793
1172.5009
1196.1990
1276.4236
1292.1587
1298.5476
1317.0494
1322.3613
1322.6321
1328.6724
1337.7395
1340.4834
1352.7780
1362.2435
1386.5802
1417.8736
1422.7594
1428.1149
1432.8768
1437.6223
1439.2149
1454.2282
1460.2859
1466.5906
1469.3513
1471.0322
1507.8579
1532.0842
1619.2275
1636.5795
1654.5393
1664.6037
1709.7808
2893.8949
3037.1314
3044.5824
3048.0215
3048.2096
3069.5925
3083.7968
3102.6383
3132.0677
3145.1326
3146.9860
3147.6725
3149.5418
3155.6039
3158.3820
3160.0366
3178.7077
3182.4666
3185.7488
3192.3662
3194.7497
3204.7403
3205.5100
3212.8772
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8085
1.0583
-2.5863
5.5615
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1842
-139.4954
-149.9634
10.9293
-11.3442
6.2645
Report data
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