GENERAL INFO
Title:
propiconazole_RR_CONF91_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202541
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:
-1817.24276478
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24276478
Eh
Zero-point correction
0.307026
Eh
Thermal correction to Energy
0.327242
Eh
Thermal correction to Enthalpy
0.328186
Eh
Thermal correction to Gibbs Free Energy
0.255674
Eh
Sum of electronic and zero-point Energies
-1816.935739
Eh
Sum of electronic and thermal Energies
-1816.915523
Eh
Sum of electronic and thermal Enthalpies
-1816.914578
Eh
Sum of electronic and thermal Free Energies
-1816.987090
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8074
29.1487
37.6963
54.9816
67.1328
79.0386
90.3965
107.5121
140.5284
156.1514
165.4488
170.6655
176.5227
204.2992
246.4316
254.6352
259.4936
295.5112
327.2879
341.9024
371.9638
386.0745
403.1370
432.0477
463.2843
466.3255
501.3571
526.3872
577.4568
639.6827
674.7973
682.7633
693.4359
721.2408
741.5701
754.2995
778.3083
803.5697
812.3514
845.8917
859.0802
859.9102
884.8471
886.6166
897.9398
914.0855
925.9278
971.5325
975.9471
988.0057
991.7710
1016.6753
1020.5969
1034.7782
1058.7237
1061.0362
1078.7063
1091.9900
1121.5283
1130.3058
1153.6009
1159.0676
1169.6244
1178.6936
1205.8853
1228.1401
1236.8723
1252.5127
1265.6899
1287.9032
1297.6080
1305.0223
1307.7181
1329.1089
1348.0066
1356.6794
1377.5756
1386.5791
1388.3219
1397.9315
1407.0245
1410.6700
1418.4289
1459.4609
1471.9716
1490.2711
1495.7073
1496.7771
1501.5503
1509.9048
1524.8620
1539.8555
1591.0740
1623.1103
3006.8568
3018.3674
3023.1317
3031.0098
3043.9275
3059.4916
3075.8013
3083.6150
3088.4544
3095.3559
3114.9583
3152.3604
3199.3627
3213.7234
3215.2290
3245.0654
3254.4871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24276478
Eh
Energy
Value
Units
HF
-1817.2427648
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24276478
Eh
Energy
Value
Units
HF
-1817.2427648
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31532385
Eh
Energy
Value
Units
HF
-1817.3153238
Eh
Report data
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