GENERAL INFO
Title:
/DCM/TS_DCM ch3c6h5-sch2ch3-ts_6311+Gd_ch2cl2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33210
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C9H13S
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
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-749.113940394
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6432
3.2191
-0.5471
5.6764
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.2220
-74.3226
-80.7327
-10.0505
1.4955
0.9192
JOB
|
Energies
Energy
Value
Units
SCF Done:
-749.113940394
Eh
Zero-point correction
0.189565
Eh
Thermal correction to Energy
0.201766
Eh
Thermal correction to Enthalpy
0.202710
Eh
Thermal correction to Gibbs Free Energy
0.147220
Eh
Sum of electronic and zero-point Energies
-748.924375
Eh
Sum of electronic and thermal Energies
-748.912175
Eh
Sum of electronic and thermal Enthalpies
-748.911230
Eh
Sum of electronic and thermal Free Energies
-748.966721
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-532.2070
16.8577
31.4233
31.7557
52.0617
88.9133
115.5618
150.3675
234.5561
278.0069
292.6528
353.4255
371.0563
431.5588
612.2503
629.7458
662.1974
703.1456
727.7741
791.6408
866.1327
893.8474
935.3248
946.5623
959.2342
965.3791
986.6452
993.3948
1005.8437
1011.1613
1045.6756
1058.4499
1063.8184
1076.5569
1169.8005
1196.0310
1277.7546
1281.0297
1304.0531
1342.8180
1373.2947
1381.4400
1415.7682
1440.6875
1481.2273
1487.9824
1495.8099
1504.4122
1581.2539
1588.1789
3000.4451
3008.9255
3034.6800
3046.2482
3058.7377
3063.2467
3084.1085
3116.0566
3121.5953
3147.0530
3157.2684
3330.5872
3336.0782
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6432
3.2191
-0.5471
5.6764
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.2220
-74.3226
-80.7327
-10.0505
1.4955
0.9192
Report data
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