GENERAL INFO
Title:
propiconazole_RR_CONF142_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202618
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:
-1817.24285813
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24285813
Eh
Zero-point correction
0.307024
Eh
Thermal correction to Energy
0.326373
Eh
Thermal correction to Enthalpy
0.327317
Eh
Thermal correction to Gibbs Free Energy
0.257231
Eh
Sum of electronic and zero-point Energies
-1816.935834
Eh
Sum of electronic and thermal Energies
-1816.916485
Eh
Sum of electronic and thermal Enthalpies
-1816.915541
Eh
Sum of electronic and thermal Free Energies
-1816.985627
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.6864
28.4926
36.0638
40.9793
54.1507
66.1197
78.8962
109.5721
131.7921
153.6567
170.5299
172.3950
182.0279
205.7758
240.0801
256.3410
286.8080
301.7783
338.9780
351.4742
375.0541
383.7045
404.9406
434.2378
465.3323
492.5027
503.2114
531.1200
576.4545
645.2590
670.7102
679.8426
693.0096
694.8076
723.7393
751.3381
779.4230
802.5780
819.7662
845.2855
856.0577
861.5656
868.7055
889.1564
894.3920
897.7394
918.0374
972.0652
985.2577
991.2312
1009.7211
1020.9206
1030.9381
1038.0004
1059.7297
1068.1244
1082.0679
1101.1220
1121.7061
1142.5529
1156.0231
1158.9562
1167.4843
1199.1413
1208.1320
1221.6095
1231.6056
1244.4015
1274.6802
1286.5606
1302.1231
1305.8872
1307.3492
1337.0059
1346.7465
1365.1464
1382.9418
1386.8896
1391.4432
1398.5785
1407.6561
1417.7976
1422.7743
1450.9213
1477.1409
1478.1636
1493.9176
1495.9644
1502.8332
1511.6573
1521.0654
1540.2901
1590.5407
1621.1139
2998.2030
3013.3924
3017.1943
3025.2084
3040.3376
3060.3939
3067.6650
3078.0866
3085.5539
3092.1634
3108.9755
3161.5885
3193.9657
3208.2898
3213.5100
3246.1708
3265.4584
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24285813
Eh
Energy
Value
Units
HF
-1817.2428581
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24285813
Eh
Energy
Value
Units
HF
-1817.2428581
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31508349
Eh
Energy
Value
Units
HF
-1817.3150835
Eh
Report data
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