GENERAL INFO
Title:
tsE-B3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/60584
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C20H26ClAuO4P
Calculation type:
Geometry optimization TS
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:
-2015.90107310
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3328
1.5709
0.4666
4.6324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.3511
-111.3441
-168.6425
-11.9557
-20.9585
4.4709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2015.90107310
Eh
Zero-point correction
0.425217
Eh
Thermal correction to Energy
0.455706
Eh
Thermal correction to Enthalpy
0.456651
Eh
Thermal correction to Gibbs Free Energy
0.360165
Eh
Sum of electronic and zero-point Energies
-2015.475856
Eh
Sum of electronic and thermal Energies
-2015.445367
Eh
Sum of electronic and thermal Enthalpies
-2015.444423
Eh
Sum of electronic and thermal Free Energies
-2015.540908
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-67.9547
21.5988
27.6598
32.2122
36.3818
42.7212
48.4969
51.9484
66.8708
69.0980
79.6067
90.1253
101.0415
110.3314
126.3468
133.0798
149.5833
153.6753
163.3617
164.1603
178.5884
187.0919
189.4692
195.4005
203.4173
220.5795
239.7964
248.9515
256.1519
259.4275
268.5347
300.8825
312.0914
323.1528
344.7749
346.2129
353.4483
376.0028
396.5883
421.1626
438.6700
440.9369
453.7321
521.4775
551.9783
617.3791
642.8633
650.4590
668.0169
674.1191
709.7403
720.4051
740.8804
743.5707
755.6381
769.6832
782.4713
807.5430
819.7648
833.7520
836.3750
844.2236
863.8082
883.5218
883.8288
885.9944
912.8395
944.5220
961.7217
966.4123
973.6984
980.0977
988.5026
990.7490
997.6807
1000.1122
1026.2399
1057.2804
1093.0120
1104.2953
1110.3743
1120.2762
1141.7952
1153.9774
1165.1210
1181.2384
1182.8530
1185.5574
1191.7214
1213.2479
1217.1671
1220.3202
1231.2027
1246.1214
1279.7358
1302.4926
1313.2029
1316.5209
1321.3506
1343.3417
1351.5938
1352.6656
1354.4442
1372.2248
1376.9823
1415.6048
1463.0695
1469.9473
1473.6614
1477.5673
1478.3660
1479.6315
1484.0340
1487.3028
1489.3640
1491.3562
1494.5465
1497.6894
1506.1750
1506.4246
1510.0941
1511.3643
1537.6864
1628.0640
1644.7290
1790.6319
1819.6741
3045.0751
3062.6266
3064.1796
3065.2516
3084.0904
3086.1728
3093.0337
3131.5764
3143.0540
3149.2030
3149.7949
3151.2920
3151.6184
3156.9741
3157.7180
3159.9574
3165.9493
3168.6572
3202.4041
3205.0001
3207.7383
3208.4640
3213.3134
3226.0178
3234.1483
3235.0559
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3328
1.5709
0.4666
4.6324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.3511
-111.3441
-168.6425
-11.9557
-20.9585
4.4709
Report data
This HTML file