GENERAL INFO
Title:
myclobutanil_CONF83_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202726
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17ClN4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
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:
-1261.31000368
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31000368
Eh
Zero-point correction
0.299037
Eh
Thermal correction to Energy
0.318067
Eh
Thermal correction to Enthalpy
0.319011
Eh
Thermal correction to Gibbs Free Energy
0.248652
Eh
Sum of electronic and zero-point Energies
-1261.010967
Eh
Sum of electronic and thermal Energies
-1260.991937
Eh
Sum of electronic and thermal Enthalpies
-1260.990993
Eh
Sum of electronic and thermal Free Energies
-1261.061352
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3685
27.1450
34.5933
50.5534
57.4284
87.0064
98.9476
109.3752
126.3827
143.4670
172.7099
175.8795
217.9814
232.2901
254.4238
288.8486
329.7812
330.9655
375.8980
395.8606
407.3439
416.8259
430.1945
459.5494
530.1707
536.8116
632.2972
643.5927
657.2612
674.2176
688.8605
731.9657
745.1416
757.8537
768.0529
800.4452
833.3991
843.2900
867.2289
888.6382
891.3397
906.4965
912.5453
937.2928
965.3822
978.8413
989.8679
1014.4713
1022.0536
1028.4938
1048.5537
1072.5350
1084.4636
1099.6021
1127.6961
1127.7961
1149.0830
1164.1971
1185.2325
1220.5035
1233.9920
1241.2624
1269.5539
1287.1218
1294.7329
1315.1109
1334.4824
1341.6223
1347.1157
1360.8266
1375.0639
1388.3099
1399.0689
1404.5319
1412.8885
1430.1517
1468.6101
1472.4342
1473.8214
1482.3929
1488.0100
1490.7004
1491.8482
1521.6763
1537.7967
1611.6086
1628.8015
2303.7314
3010.1571
3017.2377
3020.2501
3044.6742
3057.5853
3062.2665
3076.9385
3085.3315
3104.6795
3107.1964
3165.1834
3190.9049
3193.1807
3206.7647
3208.5322
3260.8454
3275.5205
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31000368
Eh
Energy
Value
Units
HF
-1261.3100037
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31000368
Eh
Energy
Value
Units
HF
-1261.3100037
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36794136
Eh
Energy
Value
Units
HF
-1261.3679414
Eh
Report data
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