GENERAL INFO
Title:
tetraconazole_CONF30_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201612
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:
-2061.65370749
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370749
Eh
Zero-point correction
0.236955
Eh
Thermal correction to Energy
0.257845
Eh
Thermal correction to Enthalpy
0.258789
Eh
Thermal correction to Gibbs Free Energy
0.182411
Eh
Sum of electronic and zero-point Energies
-2061.416753
Eh
Sum of electronic and thermal Energies
-2061.395863
Eh
Sum of electronic and thermal Enthalpies
-2061.394919
Eh
Sum of electronic and thermal Free Energies
-2061.471297
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3917
23.5044
26.1833
34.1731
41.7801
53.8526
74.3263
81.1263
109.7635
118.3669
148.7086
169.4080
176.6133
196.5884
213.0690
217.2560
258.2128
321.0483
330.6985
352.1255
363.3825
387.7227
400.8426
419.2071
444.9556
480.4741
488.1145
523.6586
553.6325
579.5467
581.7954
594.8289
659.3111
668.2639
690.0568
708.1203
721.5699
739.2135
779.1694
816.4900
832.1472
852.4532
857.8051
884.6120
892.1085
902.0761
965.3377
972.3679
976.1042
1018.8229
1029.0135
1040.1681
1058.4734
1068.8433
1097.0248
1104.7595
1111.0370
1123.5323
1147.0841
1165.4356
1176.1407
1200.9257
1228.7950
1246.8881
1276.7706
1293.2599
1307.0772
1314.0890
1326.6441
1339.0839
1362.7008
1363.0906
1371.0827
1381.2188
1401.0323
1414.8790
1419.8493
1440.4675
1466.9992
1494.2419
1506.8878
1513.1967
1538.2249
1593.9775
1627.6940
3076.2155
3083.0714
3091.3402
3098.9790
3128.0964
3155.3973
3191.7054
3209.5437
3214.5808
3244.1067
3248.0641
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370749
Eh
Energy
Value
Units
HF
-2061.6537075
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370749
Eh
Energy
Value
Units
HF
-2061.6537075
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74027858
Eh
Energy
Value
Units
HF
-2061.7402786
Eh
Report data
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