GENERAL INFO
Title:
propiconazole_RR_CONF106_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202638
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.24284979
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24284979
Eh
Zero-point correction
0.307000
Eh
Thermal correction to Energy
0.327238
Eh
Thermal correction to Enthalpy
0.328182
Eh
Thermal correction to Gibbs Free Energy
0.255450
Eh
Sum of electronic and zero-point Energies
-1816.935850
Eh
Sum of electronic and thermal Energies
-1816.915612
Eh
Sum of electronic and thermal Enthalpies
-1816.914668
Eh
Sum of electronic and thermal Free Energies
-1816.987400
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2588
25.0660
37.8373
55.9305
59.3755
74.5311
82.3408
94.2749
137.8972
161.6836
163.3993
174.5865
200.8672
211.7726
244.8972
256.2803
278.0438
291.3531
321.4113
341.9049
348.8486
387.3435
398.5439
404.0754
463.4348
498.5710
531.5679
563.5808
613.3677
624.7011
655.4588
665.6772
685.2319
693.4587
737.4319
750.5171
757.0773
788.5927
816.0044
842.0035
849.8120
860.3236
873.4938
880.9079
883.3772
900.2267
917.2610
973.1026
988.4414
995.2302
1011.8078
1019.7216
1031.6671
1039.2250
1055.6657
1059.0182
1091.2244
1109.3442
1121.6628
1136.1472
1161.4794
1164.2178
1166.1563
1174.7387
1208.2066
1228.4018
1240.7796
1251.3867
1273.4848
1288.9062
1306.0121
1307.7864
1319.5695
1332.8314
1349.3534
1358.0989
1369.0904
1375.1299
1388.6196
1402.5928
1408.8782
1416.4285
1421.5069
1462.8900
1472.6376
1482.1489
1495.9808
1498.2272
1502.5572
1511.0603
1519.8166
1540.8710
1592.5963
1623.5104
3001.9622
3015.8730
3018.4137
3026.4315
3032.6944
3049.7019
3067.6158
3086.9785
3097.6665
3097.9907
3115.9111
3158.9046
3197.5168
3210.8150
3213.9066
3243.5145
3247.6518
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24284979
Eh
Energy
Value
Units
HF
-1817.2428498
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24284979
Eh
Energy
Value
Units
HF
-1817.2428498
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31539101
Eh
Energy
Value
Units
HF
-1817.315391
Eh
Report data
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