GENERAL INFO
Title:
propiconazole_RR_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202642
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.24558046
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24558046
Eh
Zero-point correction
0.307006
Eh
Thermal correction to Energy
0.327233
Eh
Thermal correction to Enthalpy
0.328177
Eh
Thermal correction to Gibbs Free Energy
0.255495
Eh
Sum of electronic and zero-point Energies
-1816.938575
Eh
Sum of electronic and thermal Energies
-1816.918348
Eh
Sum of electronic and thermal Enthalpies
-1816.917404
Eh
Sum of electronic and thermal Free Energies
-1816.990085
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.6073
28.1257
40.2174
46.6825
55.8421
72.0121
94.4309
111.4063
129.2574
161.2490
166.7038
173.8544
178.7872
206.1472
228.0592
257.2741
279.9334
300.9370
339.8065
343.7939
366.3414
395.4212
404.9230
412.1108
463.0382
487.7021
517.7273
529.6082
567.1233
631.7020
666.5717
686.0017
692.4053
720.4751
738.6475
749.9343
768.1846
780.9769
817.1176
840.7363
859.7851
862.4362
883.3012
886.8175
895.4779
899.3899
917.3325
972.7130
985.5390
993.6709
1012.7464
1023.0731
1035.8215
1042.7049
1060.8995
1061.6312
1087.1153
1092.4283
1122.3065
1139.6976
1158.5283
1163.9755
1172.5896
1182.2305
1204.4970
1225.3224
1240.9879
1249.6882
1276.4242
1288.9736
1293.1774
1306.4048
1308.3879
1340.6628
1342.5130
1350.4448
1366.5173
1378.4417
1389.9223
1396.9137
1409.2311
1416.4098
1419.6346
1453.1421
1480.1454
1481.0839
1496.1548
1497.9518
1501.9513
1510.6113
1521.6509
1540.3799
1592.9368
1623.3065
3000.4107
3010.4126
3015.5941
3019.7326
3037.7267
3056.1873
3064.6185
3085.9698
3088.4660
3091.3550
3106.4590
3166.0313
3197.0325
3210.7698
3214.4393
3247.2422
3258.4966
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24558046
Eh
Energy
Value
Units
HF
-1817.2455805
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24558046
Eh
Energy
Value
Units
HF
-1817.2455805
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31783530
Eh
Energy
Value
Units
HF
-1817.3178353
Eh
Report data
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