GENERAL INFO
Title:
propiconazole_RR_CONF133_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202622
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:
-1817.24347263
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24347263
Eh
Zero-point correction
0.306754
Eh
Thermal correction to Energy
0.327087
Eh
Thermal correction to Enthalpy
0.328031
Eh
Thermal correction to Gibbs Free Energy
0.254527
Eh
Sum of electronic and zero-point Energies
-1816.936719
Eh
Sum of electronic and thermal Energies
-1816.916386
Eh
Sum of electronic and thermal Enthalpies
-1816.915442
Eh
Sum of electronic and thermal Free Energies
-1816.988946
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6036
30.1471
37.4144
55.1759
61.1861
74.3213
87.4204
103.6298
112.9683
151.3686
164.9789
172.1859
191.9566
201.0326
246.8682
258.0117
267.5382
289.1215
328.0832
345.9088
365.1587
377.8641
402.7532
408.3464
464.3058
490.6425
508.8132
524.4618
578.0509
640.3286
660.5705
676.5841
684.0606
693.5236
722.3839
753.7431
760.5884
803.8456
817.6634
844.7642
851.0248
859.2146
888.9704
895.5997
897.0158
905.4210
918.1962
971.3253
981.2456
989.6856
1011.7787
1018.9894
1033.6577
1046.1118
1064.9917
1076.3639
1081.2699
1110.8840
1121.8407
1145.1628
1157.9681
1162.9851
1168.4718
1192.2225
1213.7206
1223.7247
1227.1934
1248.0947
1275.0807
1285.7827
1295.7309
1305.3971
1307.3368
1337.9739
1344.8149
1359.3843
1377.1291
1390.1026
1394.2340
1396.7230
1407.7918
1418.0674
1430.0709
1451.5832
1477.0170
1478.5985
1493.2976
1497.6233
1501.7096
1510.0855
1511.0682
1539.8705
1590.0472
1620.8630
2996.5033
3005.7005
3013.3529
3016.1784
3018.1312
3039.8994
3057.8468
3081.4551
3081.7055
3087.9827
3121.5434
3164.5080
3198.5260
3213.2736
3214.6972
3246.3845
3260.7105
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24347263
Eh
Energy
Value
Units
HF
-1817.2434726
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24347263
Eh
Energy
Value
Units
HF
-1817.2434726
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31575653
Eh
Energy
Value
Units
HF
-1817.3157565
Eh
Report data
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