GENERAL INFO
Title:
myclobutanil_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202746
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:
-1261.31089328
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31089328
Eh
Zero-point correction
0.298953
Eh
Thermal correction to Energy
0.317975
Eh
Thermal correction to Enthalpy
0.318919
Eh
Thermal correction to Gibbs Free Energy
0.248765
Eh
Sum of electronic and zero-point Energies
-1261.011940
Eh
Sum of electronic and thermal Energies
-1260.992919
Eh
Sum of electronic and thermal Enthalpies
-1260.991974
Eh
Sum of electronic and thermal Free Energies
-1261.062129
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.7897
27.2216
44.3068
52.4167
61.1153
71.0240
97.8505
116.9675
123.2945
152.1339
155.3966
183.8396
222.9844
237.1061
248.3039
278.7382
329.0413
340.9101
362.3906
391.4972
415.1831
417.3845
442.8539
472.4776
517.8902
536.1955
611.2651
643.3758
660.7041
664.6372
688.1516
735.1368
748.0423
750.2168
760.0277
808.6577
834.3127
839.2854
886.3029
889.3278
907.3594
910.9261
912.6305
938.2419
966.7032
988.6235
999.8816
1007.8070
1026.2440
1036.2602
1039.2748
1069.1886
1086.4674
1099.0434
1125.7879
1134.3663
1143.4379
1163.6567
1197.0231
1218.3610
1230.6880
1237.4019
1269.0714
1288.6948
1302.2494
1314.5930
1329.3093
1337.8608
1340.1816
1352.4728
1371.5346
1389.2972
1402.2199
1403.4384
1410.3988
1430.4231
1468.7707
1474.7338
1479.8951
1481.3840
1484.1742
1493.7952
1506.7106
1524.0660
1538.6990
1612.1094
1628.6940
2301.0714
3006.6497
3013.6017
3017.4272
3031.0115
3048.4630
3059.9143
3074.7360
3079.5093
3093.0384
3104.6598
3151.7395
3182.6625
3199.1888
3205.9653
3212.6652
3260.4563
3271.5831
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31089328
Eh
Energy
Value
Units
HF
-1261.3108933
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31089328
Eh
Energy
Value
Units
HF
-1261.3108933
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36882693
Eh
Energy
Value
Units
HF
-1261.3688269
Eh
Report data
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