GENERAL INFO
Title:
tetraconazole_CONF277_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201619
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:
-2061.65262398
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65262398
Eh
Zero-point correction
0.236781
Eh
Thermal correction to Energy
0.257753
Eh
Thermal correction to Enthalpy
0.258697
Eh
Thermal correction to Gibbs Free Energy
0.181204
Eh
Sum of electronic and zero-point Energies
-2061.415843
Eh
Sum of electronic and thermal Energies
-2061.394871
Eh
Sum of electronic and thermal Enthalpies
-2061.393927
Eh
Sum of electronic and thermal Free Energies
-2061.471420
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5570
22.9045
25.8170
30.8722
37.0678
46.2223
66.3491
81.9393
98.6276
138.6184
146.0740
161.8673
170.8000
191.9822
212.1367
235.1745
244.3268
291.0570
339.9846
356.3058
380.1717
396.5707
401.7148
411.7879
428.8848
452.7594
501.7251
530.8296
553.3280
577.9220
582.3209
602.4047
660.2818
666.8984
692.0849
700.9879
737.6548
759.7539
803.6950
820.2579
837.3681
851.4002
857.3444
884.8741
902.3397
916.0958
925.4049
973.7858
984.1123
998.8520
1028.6829
1046.2138
1064.6273
1074.6422
1094.4713
1115.1649
1124.1894
1128.8065
1162.9421
1166.9578
1186.7201
1205.5651
1226.7690
1231.8858
1268.6796
1287.4656
1297.4878
1306.1223
1308.4521
1331.0891
1346.7226
1362.5555
1378.3648
1393.1287
1398.6242
1416.7314
1417.5986
1433.0653
1469.2994
1495.0235
1505.5428
1511.6792
1538.9179
1594.2285
1627.4533
3058.2686
3067.4324
3085.8666
3102.5766
3124.3603
3126.5699
3198.1038
3212.0429
3215.8031
3246.2753
3250.3077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65262398
Eh
Energy
Value
Units
HF
-2061.652624
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65262398
Eh
Energy
Value
Units
HF
-2061.652624
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.73934496
Eh
Energy
Value
Units
HF
-2061.739345
Eh
Report data
This HTML file