GENERAL INFO
Title:
Cs_prod
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/446174
Program:
Gaussian 16 EM64L-G16RevB.01
Author:
Jesus, Jover
Formula:
C7H8CsF6NO3
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1171.64294388
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1275
3.1595
14.4090
14.7944
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.9238
-120.2351
-154.7833
1.9506
-0.0656
-7.8917
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1171.64294388
Eh
Zero-point correction
0.164664
Eh
Thermal correction to Energy
0.184004
Eh
Thermal correction to Enthalpy
0.184948
Eh
Thermal correction to Gibbs Free Energy
0.109659
Eh
Sum of electronic and zero-point Energies
-1171.478280
Eh
Sum of electronic and thermal Energies
-1171.458940
Eh
Sum of electronic and thermal Enthalpies
-1171.457996
Eh
Sum of electronic and thermal Free Energies
-1171.533285
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6296
17.1315
21.2270
33.1687
42.7298
53.5458
58.7609
82.6024
93.6052
122.4141
130.5140
155.3458
178.3603
191.5196
240.1310
271.3235
296.6038
309.4891
325.3720
341.6872
372.6729
397.4382
471.4127
485.2679
517.8965
528.9237
551.5841
599.3285
645.7942
675.5840
708.1364
738.2783
752.3889
759.4937
803.4042
893.4797
918.0820
930.7061
985.6476
1030.2448
1049.1346
1061.7083
1080.1327
1093.3716
1121.8180
1125.6568
1153.8275
1184.5520
1212.2925
1224.9305
1246.0693
1277.3067
1295.1021
1329.4820
1347.4173
1351.6348
1374.7866
1402.8446
1417.9847
1478.8292
1482.6947
1496.0101
1514.2512
1580.1405
3034.1303
3040.7016
3047.7639
3070.8846
3084.6815
3091.4159
3099.8211
3162.8384
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1274
3.1594
14.4090
14.7944
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.9238
-120.2351
-154.7832
1.9506
-0.0656
-7.8916
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