GENERAL INFO
Title:
TSE3a-chair
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/87642
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C10H18AuNO2P
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:
-1074.11121539
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7809
0.4371
5.5440
6.2177
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.4974
-101.7660
-23.1610
4.3399
-9.8370
2.6050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.11121539
Eh
Zero-point correction
0.271808
Eh
Thermal correction to Energy
0.289672
Eh
Thermal correction to Enthalpy
0.290617
Eh
Thermal correction to Gibbs Free Energy
0.224504
Eh
Sum of electronic and zero-point Energies
-1073.839407
Eh
Sum of electronic and thermal Energies
-1073.821543
Eh
Sum of electronic and thermal Enthalpies
-1073.820599
Eh
Sum of electronic and thermal Free Energies
-1073.886711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-252.4007
31.4936
40.2199
42.3088
79.1498
105.8244
141.0804
144.5426
154.4714
163.3649
178.6087
185.8035
196.5660
210.4372
217.4588
247.9676
254.2245
283.1015
306.1190
315.4327
351.0665
366.9821
443.9186
515.4999
520.2924
557.8291
607.2720
667.2404
680.0749
726.3022
740.7647
741.3858
764.8532
808.9625
822.1963
869.4798
884.2289
886.4208
905.7041
934.3640
945.4204
963.4449
987.5423
991.3700
1004.5695
1016.4405
1056.2524
1088.4833
1108.5781
1143.3639
1154.2243
1164.2727
1191.5103
1224.5374
1238.8041
1334.6069
1349.3671
1352.6222
1354.5221
1364.9602
1374.9228
1394.3749
1463.6238
1475.7775
1477.3733
1477.9896
1486.4120
1489.0171
1497.5755
1501.3940
1508.8677
1529.2862
1536.9211
1564.1745
1888.2414
3054.9738
3061.7808
3063.7750
3064.2096
3064.9779
3107.7722
3148.1405
3150.4186
3150.8265
3151.8811
3156.1802
3156.4012
3157.4232
3158.7027
3191.0934
3194.5241
3215.7505
3267.3080
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7809
0.4371
5.5440
6.2177
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.4974
-101.7660
-23.1609
4.3399
-9.8370
2.6050
Report data
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