GENERAL INFO
Title:
triticonazole_Z_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200984
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.82240345
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.82240345
Eh
Zero-point correction
0.345883
Eh
Thermal correction to Energy
0.365734
Eh
Thermal correction to Enthalpy
0.366679
Eh
Thermal correction to Gibbs Free Energy
0.296575
Eh
Sum of electronic and zero-point Energies
-1359.476521
Eh
Sum of electronic and thermal Energies
-1359.456669
Eh
Sum of electronic and thermal Enthalpies
-1359.455725
Eh
Sum of electronic and thermal Free Energies
-1359.525828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0804
29.5923
50.9028
66.4629
80.4563
98.1444
103.7636
141.2806
173.9949
193.4764
203.2529
225.3644
252.7004
258.4450
279.0016
306.3307
320.3794
325.1497
337.0441
367.3761
379.9716
392.6415
405.0836
418.4474
427.6934
435.0133
473.7484
526.2622
537.9349
569.7728
608.8109
623.4504
649.1786
665.4601
691.5759
694.2777
723.6563
745.9593
772.1088
796.7267
829.3925
835.2898
837.3577
862.7813
887.0064
896.0908
912.4671
930.1594
945.1535
962.5262
967.2555
974.1201
980.2315
988.0656
993.5590
1014.7610
1027.2603
1027.9077
1031.3759
1053.3169
1083.7655
1104.7852
1134.3004
1139.2125
1152.6205
1158.8957
1194.9011
1219.9085
1221.4771
1227.8875
1238.9889
1244.9141
1254.2764
1278.8816
1306.6652
1312.3954
1320.8595
1327.4956
1336.1825
1345.2253
1356.5301
1380.2391
1393.6247
1406.4375
1409.1450
1427.1429
1445.3906
1458.7337
1480.5442
1482.3810
1495.8747
1500.5292
1516.9967
1519.3763
1523.6698
1526.2882
1537.9311
1598.0780
1631.2115
1706.1432
3019.3170
3022.0921
3025.5098
3037.0593
3056.2864
3079.8085
3079.9679
3084.4370
3087.6307
3094.7666
3097.2615
3136.8726
3154.7998
3168.5710
3192.7494
3198.8822
3229.5602
3246.5584
3263.9508
3821.8828
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.82240345
Eh
Energy
Value
Units
HF
-1359.8224034
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.82240345
Eh
Energy
Value
Units
HF
-1359.8224034
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.88732958
Eh
Energy
Value
Units
HF
-1359.8873296
Eh
Report data
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