GENERAL INFO
Title:
tetraconazole_CONF44_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201591
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:
-2061.65370747
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370748
Eh
Zero-point correction
0.236955
Eh
Thermal correction to Energy
0.257846
Eh
Thermal correction to Enthalpy
0.258790
Eh
Thermal correction to Gibbs Free Energy
0.182400
Eh
Sum of electronic and zero-point Energies
-2061.416753
Eh
Sum of electronic and thermal Energies
-2061.395862
Eh
Sum of electronic and thermal Enthalpies
-2061.394918
Eh
Sum of electronic and thermal Free Energies
-2061.471308
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2868
23.4557
26.1728
34.1512
41.7308
53.7762
74.2996
81.1258
109.7159
118.3717
148.6743
169.4097
176.6012
196.5875
213.0683
217.2467
258.1898
321.0514
330.7006
352.1316
363.3838
387.7288
400.8322
419.2084
444.9502
480.4711
488.1134
523.6768
553.6349
579.5617
581.8026
594.8261
659.3300
668.2573
690.0544
708.1117
721.5844
739.2268
779.1591
816.4740
832.1500
852.4642
857.8418
884.5645
892.1112
902.1027
965.3247
972.3690
976.1042
1018.8628
1029.0195
1040.3440
1058.4793
1068.8513
1097.0213
1104.8353
1111.0539
1123.4997
1147.0952
1165.4545
1176.1391
1200.9339
1228.8104
1246.8849
1276.7714
1293.2718
1307.1074
1314.0763
1326.6231
1339.0334
1362.7312
1363.1046
1371.0644
1381.2779
1401.0470
1414.8731
1419.8804
1440.4587
1467.0426
1494.2397
1506.8875
1513.1845
1538.2729
1593.9970
1627.6879
3076.2271
3083.0858
3091.3309
3098.9017
3128.1034
3155.3611
3191.6842
3209.5761
3214.6718
3244.0692
3248.0268
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370747
Eh
Energy
Value
Units
HF
-2061.6537075
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370747
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:
-2061.74027957
Eh
Energy
Value
Units
HF
-2061.7402796
Eh
Report data
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