GENERAL INFO
Title:
myclobutanil_CONF61_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202732
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:
-1261.31066566
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31066566
Eh
Zero-point correction
0.299673
Eh
Thermal correction to Energy
0.318269
Eh
Thermal correction to Enthalpy
0.319213
Eh
Thermal correction to Gibbs Free Energy
0.250930
Eh
Sum of electronic and zero-point Energies
-1261.010992
Eh
Sum of electronic and thermal Energies
-1260.992396
Eh
Sum of electronic and thermal Enthalpies
-1260.991452
Eh
Sum of electronic and thermal Free Energies
-1261.059735
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3074
32.0595
45.3258
62.9553
73.5610
94.1111
115.7760
130.8952
153.3583
166.4436
180.9848
186.7481
194.7836
256.4078
271.3394
324.4214
337.7929
355.8546
375.3894
388.5872
419.7791
433.5205
438.2578
484.9025
528.4129
538.4834
622.2817
642.4127
644.4611
672.6037
687.9676
730.1257
736.8774
750.8842
771.7341
814.0926
835.9913
841.1133
859.9053
885.9304
888.9198
908.3517
913.9184
949.4598
968.8887
979.1612
993.1539
1008.9871
1019.1005
1027.5576
1040.5097
1070.9311
1089.7517
1100.7216
1127.1341
1133.7692
1139.9429
1158.7015
1184.1684
1213.3123
1222.5106
1236.9535
1265.3251
1281.0108
1295.9022
1316.9922
1329.7624
1340.5481
1349.3856
1359.9021
1382.1256
1391.1162
1397.9573
1412.6951
1420.2692
1433.1003
1469.5852
1475.4366
1479.8009
1485.1795
1487.7728
1498.7375
1502.2290
1522.2641
1537.5815
1612.5429
1630.2287
2307.8594
3017.1153
3018.0482
3022.1447
3049.1982
3051.9929
3063.6129
3077.0026
3090.1425
3094.2797
3103.1189
3161.9345
3188.8230
3190.7373
3205.6805
3206.9703
3260.8311
3271.7697
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31066566
Eh
Energy
Value
Units
HF
-1261.3106657
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31066566
Eh
Energy
Value
Units
HF
-1261.3106657
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36839447
Eh
Energy
Value
Units
HF
-1261.3683945
Eh
Report data
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