GENERAL INFO
Title:
tetraconazole_CONF67_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201566
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:
-2061.65370741
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370741
Eh
Zero-point correction
0.236953
Eh
Thermal correction to Energy
0.257843
Eh
Thermal correction to Enthalpy
0.258787
Eh
Thermal correction to Gibbs Free Energy
0.182409
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
-2061.471298
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3570
23.5166
26.2084
34.1878
41.7153
53.9073
74.3200
81.0962
109.8222
118.3796
148.7417
169.4393
176.6240
196.5733
213.0705
217.2090
258.2284
321.0472
330.6959
352.1101
363.3584
387.7074
400.8469
419.2009
444.9870
480.4757
488.1317
523.6723
553.6542
579.5436
581.8088
594.8548
659.3167
668.2709
690.0661
708.1368
721.5790
739.2241
779.1881
816.5003
832.1572
852.4309
857.8177
884.5882
892.1293
902.1200
965.3620
972.3840
976.1194
1018.6617
1029.0282
1040.1311
1058.4736
1068.8482
1097.1057
1104.7547
1111.0994
1123.5180
1147.1649
1165.4329
1176.1410
1200.9397
1228.8145
1246.8871
1276.7152
1293.2044
1307.0972
1314.0956
1326.6773
1339.1312
1362.7466
1363.0771
1371.1261
1381.1941
1401.0762
1414.8258
1419.7964
1440.5171
1467.1109
1494.2976
1506.8698
1513.1605
1538.2010
1593.8694
1627.6205
3076.1049
3083.0103
3091.1659
3098.7313
3127.9079
3155.4829
3191.6891
3209.5118
3214.6137
3244.0465
3248.0036
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370741
Eh
Energy
Value
Units
HF
-2061.6537074
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370741
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:
-2061.74027838
Eh
Energy
Value
Units
HF
-2061.7402784
Eh
Report data
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