GENERAL INFO
Title:
/Water/TS_water ch3OTf-OTs-ts_6311+Gd_aq
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/32341
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C9H10F3O6S2
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1896.65744674
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.7788
2.9400
-5.4789
15.1168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.6779
-134.6692
-167.5547
26.5815
30.7196
1.3058
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1896.65744674
Eh
Zero-point correction
0.195488
Eh
Thermal correction to Energy
0.216396
Eh
Thermal correction to Enthalpy
0.217340
Eh
Thermal correction to Gibbs Free Energy
0.142538
Eh
Sum of electronic and zero-point Energies
-1896.461959
Eh
Sum of electronic and thermal Energies
-1896.441051
Eh
Sum of electronic and thermal Enthalpies
-1896.440107
Eh
Sum of electronic and thermal Free Energies
-1896.514909
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-482.3621
21.9011
33.0384
36.7463
39.1154
47.6615
53.5369
64.5409
81.1697
114.6135
131.1457
164.9236
174.4157
181.0729
190.1842
215.1384
248.4294
276.7423
288.3147
301.1736
323.2159
335.4475
341.5543
366.8036
399.8028
413.5820
470.6942
487.3631
504.6387
518.9796
541.4076
554.4855
556.2838
566.5984
586.9002
646.6865
658.0437
710.2384
747.2932
811.2445
821.0485
844.5293
879.9201
932.7382
964.4714
984.8789
1023.0492
1028.4386
1046.8245
1063.0525
1073.1379
1088.8461
1102.0232
1112.3698
1133.8699
1134.8374
1140.1102
1151.0448
1176.0936
1213.7120
1222.8917
1233.8044
1306.3722
1329.2350
1340.1889
1387.0695
1393.5111
1418.4364
1429.2553
1486.3303
1488.8722
1529.0477
1612.1634
1636.3941
3028.0118
3083.8238
3112.2873
3157.8818
3174.7982
3177.6511
3198.7813
3212.1170
3357.8455
3372.4038
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.7788
2.9400
-5.4789
15.1168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.6779
-134.6692
-167.5547
26.5815
30.7196
1.3058
Report data
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