GENERAL INFO
Title:
TS(6-9)h
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5396
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 17 H 23 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:
-1137.98765919
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4185
-3.6998
3.8835
6.3606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.9444
-120.7809
-105.4773
-5.0882
15.9670
1.3971
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.98765919
Eh
Zero-point correction
0.345657
Eh
Thermal correction to Energy
0.368739
Eh
Thermal correction to Enthalpy
0.369683
Eh
Thermal correction to Gibbs Free Energy
0.292314
Eh
Sum of electronic and zero-point Energies
-1137.642002
Eh
Sum of electronic and thermal Energies
-1137.618920
Eh
Sum of electronic and thermal Enthalpies
-1137.617976
Eh
Sum of electronic and thermal Free Energies
-1137.695345
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-243.3874
37.0004
40.2468
58.2006
60.5281
75.3994
81.6578
87.0998
100.5263
109.4645
120.4966
140.7933
144.8600
160.6497
169.8841
182.3859
184.2042
198.4760
231.2485
233.3510
243.5397
263.9598
283.6139
314.8463
327.3688
348.0782
393.5369
411.4747
412.7582
428.2929
445.6244
497.1598
501.8861
529.0797
545.8604
586.7480
621.6692
628.2919
697.7764
702.2536
702.8432
769.9068
770.9259
771.9727
806.9896
822.0509
837.6249
859.8537
863.3064
866.0111
929.0957
956.8078
962.7899
968.4981
970.6442
973.5430
975.4456
979.6279
1002.0041
1006.9423
1053.0694
1084.4427
1092.1544
1101.1635
1119.1466
1140.3057
1166.4522
1185.0352
1194.7843
1231.5424
1283.8601
1318.1041
1320.5462
1324.5102
1338.9034
1347.6610
1362.2029
1370.8321
1407.9892
1414.6405
1421.5869
1426.0039
1429.4997
1436.0815
1439.9535
1446.0636
1447.4172
1450.3858
1466.7582
1467.7113
1474.2332
1480.9585
1530.7144
1634.2723
1662.7424
1688.6226
2315.4517
2424.2718
3034.9822
3039.9264
3043.7325
3046.7764
3047.1015
3100.8141
3102.3770
3121.5163
3142.2955
3144.5933
3146.2349
3147.7368
3150.9300
3152.3350
3154.7565
3157.3765
3162.9798
3172.4419
3179.9554
3183.9964
3192.6538
3203.1568
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4185
-3.6998
3.8835
6.3606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.9443
-120.7809
-105.4773
-5.0882
15.9670
1.3971
Report data
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