GENERAL INFO
Title:
fenbuconazole_CONF59_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204232
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17ClN4
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:
-1413.75323957
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.75323957
Eh
Zero-point correction
0.323982
Eh
Thermal correction to Energy
0.344659
Eh
Thermal correction to Enthalpy
0.345603
Eh
Thermal correction to Gibbs Free Energy
0.270450
Eh
Sum of electronic and zero-point Energies
-1413.429257
Eh
Sum of electronic and thermal Energies
-1413.408581
Eh
Sum of electronic and thermal Enthalpies
-1413.407636
Eh
Sum of electronic and thermal Free Energies
-1413.482789
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6811
22.4990
26.6125
34.4889
48.5759
73.9022
76.0946
85.8947
106.3890
129.0019
151.1679
155.0007
199.4383
247.1795
255.6592
272.8511
279.0057
356.1138
374.9756
380.6286
390.1567
415.8010
417.1141
423.4065
438.2974
454.6189
517.3796
535.1418
604.4676
623.4085
635.8467
647.8097
659.2714
680.5687
692.3548
714.0831
717.9879
746.3136
771.9544
774.0142
789.6320
824.7582
836.8660
849.1477
859.1614
863.7509
892.5343
904.1986
937.7005
961.3773
965.2703
973.7699
978.8663
996.4251
997.0406
1013.4542
1018.2621
1025.1347
1032.9246
1049.5437
1067.4928
1071.2847
1085.4501
1101.4139
1124.0139
1142.8541
1162.9550
1175.9054
1195.1720
1212.4400
1218.6765
1225.6630
1229.1626
1234.2051
1253.7316
1307.7186
1317.4309
1321.8489
1323.2791
1332.0523
1351.6905
1361.8560
1367.2552
1382.7481
1394.5080
1402.4285
1439.7914
1462.9961
1479.2924
1483.9162
1498.6826
1512.4056
1523.3425
1529.1398
1540.6327
1612.7023
1622.7819
1636.7217
1643.2516
2343.0418
3037.3577
3049.6996
3072.4784
3078.5505
3116.4609
3126.8255
3158.2804
3161.2535
3164.9909
3173.2992
3181.4428
3189.0349
3195.6824
3197.2740
3198.3566
3246.2026
3250.5906
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.75323957
Eh
Energy
Value
Units
HF
-1413.7532396
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.75323957
Eh
Energy
Value
Units
HF
-1413.7532396
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.82365017
Eh
Energy
Value
Units
HF
-1413.8236502
Eh
Report data
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