GENERAL INFO
Title:
myclobutanil_CONF40_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202737
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:
-1261.31090264
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31090264
Eh
Zero-point correction
0.299199
Eh
Thermal correction to Energy
0.318038
Eh
Thermal correction to Enthalpy
0.318982
Eh
Thermal correction to Gibbs Free Energy
0.249787
Eh
Sum of electronic and zero-point Energies
-1261.011704
Eh
Sum of electronic and thermal Energies
-1260.992865
Eh
Sum of electronic and thermal Enthalpies
-1260.991921
Eh
Sum of electronic and thermal Free Energies
-1261.061116
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4935
29.4548
40.6771
53.6214
67.8938
101.2013
108.5154
112.8571
131.3856
171.4306
175.4697
182.0739
192.6688
248.5277
269.5117
284.7596
327.9869
330.6661
356.3356
381.1462
416.8421
432.0043
438.4950
503.4437
527.8973
537.7191
620.2925
642.5470
644.9743
672.3145
688.3952
733.3810
735.9280
751.9856
763.7758
820.9931
834.6944
840.0449
868.3912
887.5319
894.3765
909.3395
914.2522
954.9557
965.0391
988.4558
991.7078
1006.9120
1025.7268
1028.5771
1041.1283
1064.7127
1088.8003
1099.4816
1126.5621
1137.0020
1141.0761
1159.9998
1183.2781
1222.4174
1224.8220
1235.1806
1276.1435
1286.9975
1302.1139
1318.0596
1324.7923
1340.9924
1344.4762
1360.1488
1368.2102
1390.7822
1402.2275
1405.0185
1413.3337
1431.7253
1467.2240
1469.7705
1480.4101
1481.4393
1484.9923
1495.4807
1497.2117
1524.2993
1537.8331
1612.8362
1630.0453
2305.7460
3011.9045
3015.2364
3020.0583
3039.0060
3045.0666
3059.6943
3076.4163
3079.7635
3084.7388
3104.1412
3163.1148
3188.6668
3189.5762
3206.5562
3207.6795
3261.9495
3274.1462
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31090264
Eh
Energy
Value
Units
HF
-1261.3109026
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31090264
Eh
Energy
Value
Units
HF
-1261.3109026
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36869834
Eh
Energy
Value
Units
HF
-1261.3686983
Eh
Report data
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