GENERAL INFO
Title:
epoxiconazole_RS_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204643
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H13ClFN3O
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:
-1455.43110862
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.43110862
Eh
Zero-point correction
0.269702
Eh
Thermal correction to Energy
0.288388
Eh
Thermal correction to Enthalpy
0.289332
Eh
Thermal correction to Gibbs Free Energy
0.219897
Eh
Sum of electronic and zero-point Energies
-1455.161406
Eh
Sum of electronic and thermal Energies
-1455.142721
Eh
Sum of electronic and thermal Enthalpies
-1455.141777
Eh
Sum of electronic and thermal Free Energies
-1455.211212
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8595
32.1177
37.8590
40.4369
57.2863
79.4433
85.1494
103.9920
159.3795
167.1777
187.6045
214.2913
246.6160
277.0139
315.6761
337.5747
371.4430
400.7162
417.4234
424.3979
428.3555
449.5003
462.3364
483.9406
524.2423
560.4655
589.3937
633.0857
645.0717
655.5996
692.2415
695.6770
711.2246
740.3490
750.1136
768.6390
779.8494
826.7466
831.9177
837.8979
857.1548
866.7717
871.1425
891.0606
898.7069
913.7294
963.5884
972.8676
974.0425
982.0778
1003.6001
1007.8598
1028.2463
1038.0111
1042.2936
1052.8550
1071.5417
1125.4787
1140.0468
1148.2605
1159.9359
1180.8454
1185.1525
1194.1303
1224.0624
1228.5611
1242.2559
1285.0462
1298.8910
1306.3612
1310.9042
1322.8884
1328.5252
1329.9214
1352.3665
1383.7662
1389.4270
1435.3517
1447.8385
1452.6426
1470.6665
1483.7796
1505.8024
1538.8964
1542.2681
1607.6642
1632.7520
1634.2419
1648.2579
3083.0806
3118.4533
3135.3636
3173.0615
3179.7975
3184.8216
3185.5123
3195.3623
3202.2865
3202.3720
3203.1916
3247.8859
3255.7528
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.43110862
Eh
Energy
Value
Units
HF
-1455.4311086
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.43110862
Eh
Energy
Value
Units
HF
-1455.4311086
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.50599160
Eh
Energy
Value
Units
HF
-1455.5059916
Eh
Report data
This HTML file