GENERAL INFO
Title:
fenbuconazole_CONF58_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204233
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:
-1413.75323958
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.75323958
Eh
Zero-point correction
0.323982
Eh
Thermal correction to Energy
0.344658
Eh
Thermal correction to Enthalpy
0.345603
Eh
Thermal correction to Gibbs Free Energy
0.270456
Eh
Sum of electronic and zero-point Energies
-1413.429258
Eh
Sum of electronic and thermal Energies
-1413.408581
Eh
Sum of electronic and thermal Enthalpies
-1413.407637
Eh
Sum of electronic and thermal Free Energies
-1413.482783
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7044
22.5702
26.6244
34.5037
48.6036
73.9060
76.1129
85.9045
106.3986
129.0148
151.1650
155.0043
199.4428
247.1828
255.6750
272.8468
279.0064
356.1140
374.9790
380.6255
390.1618
415.8045
417.1212
423.4066
438.3010
454.6284
517.3850
535.1482
604.4640
623.4135
635.8471
647.8071
659.2606
680.5601
692.3495
714.0925
717.9906
746.3209
771.9664
774.0175
789.6420
824.7548
836.8658
849.1453
859.1894
863.7567
892.5476
904.2249
937.7017
961.3724
965.2530
973.7566
978.8619
996.4283
997.0140
1013.4553
1018.2569
1025.0828
1032.9204
1049.5363
1067.4838
1071.2901
1085.4602
1101.3890
1124.0155
1142.8478
1162.9416
1175.9275
1195.1683
1212.4276
1218.6842
1225.6687
1229.1511
1234.1972
1253.7424
1307.7131
1317.4172
1321.8495
1323.2656
1332.0417
1351.6852
1361.8533
1367.2609
1382.7706
1394.5178
1402.4399
1439.7873
1463.0406
1479.2873
1483.9180
1498.6916
1512.4133
1523.3278
1529.1409
1540.6627
1612.6923
1622.7616
1636.7030
1643.2485
2343.0266
3037.3539
3049.7083
3072.4703
3078.5055
3116.3825
3126.8128
3158.2629
3161.2795
3164.9813
3173.2835
3181.4235
3189.0118
3195.6583
3197.2731
3198.3663
3246.1872
3250.5757
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.75323958
Eh
Energy
Value
Units
HF
-1413.7532396
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.75323958
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:
-1413.82364980
Eh
Energy
Value
Units
HF
-1413.8236498
Eh
Report data
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