GENERAL INFO
Title:
penconazole_CONF15_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202720
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.32491074
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32491074
Eh
Zero-point correction
0.263483
Eh
Thermal correction to Energy
0.280426
Eh
Thermal correction to Enthalpy
0.281370
Eh
Thermal correction to Gibbs Free Energy
0.215804
Eh
Sum of electronic and zero-point Energies
-1589.061428
Eh
Sum of electronic and thermal Energies
-1589.044485
Eh
Sum of electronic and thermal Enthalpies
-1589.043541
Eh
Sum of electronic and thermal Free Energies
-1589.109107
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3275
24.8628
39.2622
55.8409
78.7472
101.4198
118.1595
165.7159
166.5527
172.4973
184.8789
222.9642
256.9373
273.1151
333.3726
361.7309
392.0945
398.4328
409.9486
430.0039
464.1050
531.8389
561.8639
604.2156
634.7507
663.5060
688.4699
693.7232
727.4196
763.9723
778.6671
825.4285
833.9054
855.9689
879.9652
882.2879
897.8309
909.6360
938.2760
971.0562
971.9212
984.3537
1029.5617
1044.4694
1061.0952
1074.7911
1113.5979
1120.3848
1130.6139
1160.7663
1174.2924
1194.5848
1222.9475
1233.9468
1255.4412
1279.7486
1295.1389
1304.7922
1310.2036
1331.1178
1343.9482
1368.8936
1383.3051
1384.5011
1402.5431
1409.5131
1418.1859
1422.3619
1456.0773
1488.0047
1495.7400
1498.1062
1504.1341
1509.7823
1513.3699
1536.9628
1595.7564
1628.2462
3005.7051
3017.6811
3024.3833
3050.4540
3055.5785
3056.7596
3077.8560
3083.3880
3091.5552
3124.2471
3185.3235
3206.5457
3215.1330
3244.8921
3249.2550
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32491074
Eh
Energy
Value
Units
HF
-1589.3249107
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32491074
Eh
Energy
Value
Units
HF
-1589.3249107
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38067827
Eh
Energy
Value
Units
HF
-1589.3806783
Eh
Report data
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