GENERAL INFO
Title:
difenoconazole_RR_CONF36_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205116
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17Cl2N3O3
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:
-2044.94274058
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94274058
Eh
Zero-point correction
0.334038
Eh
Thermal correction to Energy
0.357467
Eh
Thermal correction to Enthalpy
0.358411
Eh
Thermal correction to Gibbs Free Energy
0.275580
Eh
Sum of electronic and zero-point Energies
-2044.608702
Eh
Sum of electronic and thermal Energies
-2044.585273
Eh
Sum of electronic and thermal Enthalpies
-2044.584329
Eh
Sum of electronic and thermal Free Energies
-2044.667161
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.1883
21.9451
25.4148
28.5252
38.0895
42.9059
52.6190
75.1557
93.3629
122.7034
137.0458
168.5173
179.6891
185.3522
189.9252
232.4856
240.4042
263.7340
282.6482
309.1384
326.7764
338.8031
356.5897
374.4781
402.8014
407.6198
424.9970
426.6672
460.0439
471.2354
481.5569
516.3596
531.2781
574.0738
629.4611
634.0271
637.8655
651.7843
666.2558
684.3009
692.5917
703.5351
734.3566
746.4043
755.0754
777.8422
821.7277
825.2641
835.9049
847.1509
860.6881
861.3747
883.8611
893.9869
897.4747
930.8547
933.8440
959.3079
960.2045
973.0830
975.4776
982.6407
1012.4299
1028.6288
1030.3496
1049.4729
1053.2303
1084.9440
1094.8233
1098.2249
1127.7099
1138.0927
1158.4566
1163.3428
1168.4558
1186.3018
1189.0699
1195.0911
1216.4886
1224.6022
1249.2188
1256.8086
1257.3311
1296.0587
1306.4345
1308.5012
1316.7028
1323.4973
1340.3972
1342.4796
1362.4659
1379.9958
1390.3224
1401.1212
1416.4656
1427.9515
1434.3964
1452.9053
1482.1158
1486.0552
1500.3577
1507.0896
1513.2123
1517.9242
1540.2319
1600.7373
1620.5337
1625.9476
1644.7640
3002.6582
3022.6023
3029.3338
3088.3911
3096.6696
3110.5749
3119.8140
3164.9030
3187.4882
3192.2528
3199.8427
3203.2487
3206.4580
3211.1815
3215.9625
3246.3711
3261.9067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94274058
Eh
Energy
Value
Units
HF
-2044.9427406
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94274058
Eh
Energy
Value
Units
HF
-2044.9427406
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.03333642
Eh
Energy
Value
Units
HF
-2045.0333364
Eh
Report data
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