GENERAL INFO
Title:
myclobutanil_CONF51_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202735
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:
-1261.31089573
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31089573
Eh
Zero-point correction
0.298875
Eh
Thermal correction to Energy
0.317835
Eh
Thermal correction to Enthalpy
0.318779
Eh
Thermal correction to Gibbs Free Energy
0.248410
Eh
Sum of electronic and zero-point Energies
-1261.012021
Eh
Sum of electronic and thermal Energies
-1260.993061
Eh
Sum of electronic and thermal Enthalpies
-1260.992117
Eh
Sum of electronic and thermal Free Energies
-1261.062485
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.2371
26.8092
42.5711
52.5213
66.8337
85.4103
101.1071
111.8760
128.3473
166.5706
173.6490
184.6221
187.8119
252.3895
273.4807
275.5136
321.3212
337.1547
357.5188
384.3259
417.1943
422.5776
432.8823
503.2848
525.8034
535.6157
624.3958
641.4304
642.6333
670.2588
688.7436
729.6824
736.4937
752.8035
760.3940
813.4396
833.8154
840.1097
868.7377
888.3793
892.0749
910.5223
913.6091
952.6837
963.3552
987.8624
992.9570
1014.0096
1025.1661
1027.1821
1041.6742
1061.3330
1089.0635
1097.1395
1125.5024
1126.9554
1143.1225
1161.7779
1186.5620
1214.3594
1223.8616
1237.0097
1271.9883
1285.6592
1302.7706
1315.7368
1326.4400
1334.8257
1338.3042
1356.6962
1371.0837
1388.1280
1402.7105
1407.8813
1409.3901
1430.1720
1467.2468
1474.0807
1478.5908
1481.1054
1481.5596
1486.4732
1495.6624
1518.3679
1537.5181
1611.6432
1628.4144
2304.4908
3010.7472
3013.7574
3020.2574
3038.4727
3048.0348
3059.6507
3077.2344
3080.9625
3093.4987
3099.6515
3158.3903
3187.4320
3191.5695
3205.5751
3207.0067
3262.2890
3274.0439
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31089573
Eh
Energy
Value
Units
HF
-1261.3108957
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31089573
Eh
Energy
Value
Units
HF
-1261.3108957
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36882804
Eh
Energy
Value
Units
HF
-1261.368828
Eh
Report data
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