GENERAL INFO
Title:
myclobutanil_CONF22_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202744
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:
-1261.31270800
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31270800
Eh
Zero-point correction
0.298941
Eh
Thermal correction to Energy
0.317977
Eh
Thermal correction to Enthalpy
0.318921
Eh
Thermal correction to Gibbs Free Energy
0.248934
Eh
Sum of electronic and zero-point Energies
-1261.013767
Eh
Sum of electronic and thermal Energies
-1260.994731
Eh
Sum of electronic and thermal Enthalpies
-1260.993787
Eh
Sum of electronic and thermal Free Energies
-1261.063774
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9742
30.7008
42.4246
56.9115
60.0426
63.3571
104.2064
109.8003
125.3144
137.3066
168.1887
185.3465
214.6573
234.1030
254.8223
269.4899
324.0552
332.6882
359.2128
382.2246
416.6063
428.1001
447.2611
455.8848
530.7417
537.1803
641.4375
643.5002
655.2382
672.2769
688.4983
732.9646
747.1549
749.8239
763.9519
801.6283
837.9996
843.2367
866.4611
887.9534
907.3981
908.9477
913.4095
952.0194
969.0291
992.6645
999.2196
1010.7078
1026.2796
1038.7302
1052.6671
1070.9089
1076.6858
1099.1420
1127.0130
1137.2498
1145.6062
1165.0427
1186.7104
1223.4300
1228.0518
1236.4872
1273.6991
1288.6789
1298.2937
1315.2760
1324.4886
1337.2234
1342.8784
1356.9187
1362.7271
1389.3176
1399.2648
1402.4713
1413.6151
1433.1962
1468.6087
1472.9959
1480.4000
1481.0492
1486.1177
1493.0088
1502.3639
1524.3707
1537.5264
1613.0369
1630.7581
2303.6371
3006.7249
3013.7032
3017.3225
3030.3909
3042.2081
3055.4237
3074.7448
3079.6193
3087.9771
3099.2025
3157.7914
3188.9250
3192.7999
3206.6139
3208.5218
3261.0756
3270.8889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31270800
Eh
Energy
Value
Units
HF
-1261.312708
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31270800
Eh
Energy
Value
Units
HF
-1261.312708
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.37066139
Eh
Energy
Value
Units
HF
-1261.3706614
Eh
Report data
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