GENERAL INFO
Title:
triticonazole_E_CONF13_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201047
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:
-1359.81606504
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606504
Eh
Zero-point correction
0.345089
Eh
Thermal correction to Energy
0.365257
Eh
Thermal correction to Enthalpy
0.366202
Eh
Thermal correction to Gibbs Free Energy
0.295075
Eh
Sum of electronic and zero-point Energies
-1359.470976
Eh
Sum of electronic and thermal Energies
-1359.450808
Eh
Sum of electronic and thermal Enthalpies
-1359.449863
Eh
Sum of electronic and thermal Free Energies
-1359.520990
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0503
28.8489
44.0563
63.0327
82.4469
101.8838
105.0606
116.4977
141.5901
184.9552
194.0850
241.4283
248.2980
252.6755
277.4044
284.9402
289.3033
308.0596
327.9044
342.3046
371.5429
387.0706
405.4901
420.6214
436.7603
448.4179
459.8237
508.8123
517.7512
562.3262
600.7636
646.0394
651.4967
668.4029
678.8628
692.6334
710.2903
744.6058
760.8040
793.8878
830.2145
838.1393
847.2733
862.2382
874.5533
880.9834
896.7261
919.1054
936.4392
959.8952
967.9284
974.5785
987.0427
996.9600
1000.7240
1006.8657
1021.3077
1033.2286
1034.6817
1062.1994
1089.2763
1099.5232
1132.6953
1137.1747
1154.6696
1159.7875
1197.6982
1206.7327
1223.7086
1230.4993
1235.1349
1240.0009
1259.6441
1279.3306
1293.6940
1304.7466
1305.3355
1322.2217
1326.0978
1343.8807
1355.4056
1380.0404
1390.6762
1396.5451
1406.0057
1422.9286
1424.3448
1466.6242
1478.3017
1485.9139
1495.3380
1498.8370
1516.1271
1516.9075
1518.4488
1524.2437
1536.3936
1597.2758
1630.4082
1726.8465
3021.8681
3027.6172
3031.3139
3044.6079
3069.0566
3082.2126
3087.9352
3088.9090
3091.8043
3096.7023
3101.4537
3102.7304
3151.1838
3164.6189
3197.8443
3198.6930
3236.8904
3245.4908
3261.6062
3817.2736
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606504
Eh
Energy
Value
Units
HF
-1359.816065
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606504
Eh
Energy
Value
Units
HF
-1359.816065
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.88086072
Eh
Energy
Value
Units
HF
-1359.8808607
Eh
Report data
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