GENERAL INFO
Title:
tetraconazole_CONF7_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201565
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370745
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370745
Eh
Zero-point correction
0.236954
Eh
Thermal correction to Energy
0.257844
Eh
Thermal correction to Enthalpy
0.258788
Eh
Thermal correction to Gibbs Free Energy
0.182408
Eh
Sum of electronic and zero-point Energies
-2061.416754
Eh
Sum of electronic and thermal Energies
-2061.395864
Eh
Sum of electronic and thermal Enthalpies
-2061.394920
Eh
Sum of electronic and thermal Free Energies
-2061.471300
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3461
23.4913
26.1973
34.1929
41.7308
53.9068
74.3200
81.1011
109.8020
118.3856
148.7048
169.4299
176.6110
196.5846
213.0716
217.2257
258.1973
321.0498
330.7001
352.1129
363.3716
387.7208
400.8416
419.2013
444.9739
480.4758
488.1233
523.6700
553.6684
579.5481
581.8028
594.8501
659.3185
668.2684
690.0650
708.1321
721.5799
739.2317
779.1832
816.4960
832.1772
852.4383
857.8205
884.5886
892.1325
902.1102
965.3621
972.3845
976.1187
1018.7293
1029.0182
1040.1817
1058.4718
1068.8578
1097.0840
1104.7801
1111.0711
1123.5100
1147.1451
1165.4226
1176.1403
1200.9396
1228.8030
1246.8783
1276.7303
1293.2262
1307.0905
1314.0982
1326.6717
1339.1012
1362.7388
1363.0802
1371.1090
1381.2112
1401.0765
1414.8397
1419.8137
1440.5013
1467.0871
1494.2729
1506.8796
1513.1624
1538.2026
1593.9023
1627.6413
3076.1045
3083.0348
3091.2404
3098.7893
3127.9252
3155.4465
3191.6705
3209.5206
3214.6204
3244.0543
3248.0115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370745
Eh
Energy
Value
Units
HF
-2061.6537074
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370745
Eh
Energy
Value
Units
HF
-2061.6537074
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74027837
Eh
Energy
Value
Units
HF
-2061.7402784
Eh
Report data
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