GENERAL INFO
Title:
myclobutanil_CONF74_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202731
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:
-1261.31087041
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31087041
Eh
Zero-point correction
0.299397
Eh
Thermal correction to Energy
0.318114
Eh
Thermal correction to Enthalpy
0.319058
Eh
Thermal correction to Gibbs Free Energy
0.249942
Eh
Sum of electronic and zero-point Energies
-1261.011473
Eh
Sum of electronic and thermal Energies
-1260.992757
Eh
Sum of electronic and thermal Enthalpies
-1260.991813
Eh
Sum of electronic and thermal Free Energies
-1261.060928
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6827
25.3734
34.3570
58.4546
71.1541
91.6617
113.3888
129.8854
141.7232
162.1241
178.6473
186.9807
191.6769
256.2064
283.4341
311.4254
338.4172
358.6706
369.9861
391.6567
419.3469
423.7170
443.1469
482.7576
526.3638
538.0050
627.5289
642.8515
643.8090
670.1357
688.2323
723.3463
731.6881
751.7689
767.8856
808.4875
832.9002
840.6386
861.8687
883.7035
888.5537
908.7803
912.6246
950.6322
963.0089
979.7427
991.4019
1013.5243
1023.4153
1026.7645
1038.5506
1060.0635
1097.8390
1101.4123
1122.2640
1127.3140
1142.6865
1155.3128
1189.5805
1212.7772
1218.0613
1236.5350
1265.3569
1280.5273
1293.3722
1316.7301
1330.6884
1338.2643
1350.1909
1360.5117
1381.6435
1389.6718
1399.0794
1407.7641
1408.9558
1431.8525
1474.5748
1475.4825
1476.7807
1482.1795
1490.7302
1494.1942
1498.7682
1520.3758
1537.3745
1612.3065
1630.1709
2304.7824
3014.8288
3018.0219
3025.0117
3047.8779
3051.9864
3063.6919
3079.3251
3095.5310
3098.5729
3101.9731
3156.4653
3189.8828
3194.9213
3206.0862
3208.6354
3261.0702
3272.0622
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31087041
Eh
Energy
Value
Units
HF
-1261.3108704
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31087041
Eh
Energy
Value
Units
HF
-1261.3108704
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36873944
Eh
Energy
Value
Units
HF
-1261.3687394
Eh
Report data
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