GENERAL INFO
Title:
oxpoconazole_CONF274_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214875
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H24ClN3O2
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77203242
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77203242
Eh
Zero-point correction
0.406137
Eh
Thermal correction to Energy
0.429714
Eh
Thermal correction to Enthalpy
0.430658
Eh
Thermal correction to Gibbs Free Energy
0.350716
Eh
Sum of electronic and zero-point Energies
-1513.365895
Eh
Sum of electronic and thermal Energies
-1513.342319
Eh
Sum of electronic and thermal Enthalpies
-1513.341375
Eh
Sum of electronic and thermal Free Energies
-1513.421317
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1209
20.0279
30.3145
39.7676
49.3830
71.7331
75.4453
95.5697
105.6733
122.4946
169.9723
181.7153
211.0186
217.9284
229.8901
242.9937
243.7557
267.0051
270.7260
285.1848
300.5120
312.0964
337.6921
361.5790
365.4303
386.7639
391.8164
399.7556
419.4060
434.5857
448.8190
484.0997
498.6692
543.1603
564.1903
590.4554
617.6275
630.1201
643.6088
658.2967
671.2570
695.9263
731.3863
750.8110
770.0983
772.8124
797.7267
810.9703
836.6064
842.4772
844.9865
856.2367
877.5918
883.3053
889.1692
922.9960
936.1210
952.0568
965.3646
969.4741
986.5142
987.9625
990.4713
1005.6589
1025.2758
1033.0767
1051.6807
1060.3467
1066.4878
1078.5479
1088.7270
1090.7453
1118.4168
1122.3672
1128.4668
1146.0789
1189.7624
1202.3638
1214.8725
1217.9384
1220.4570
1235.8685
1248.0870
1249.6756
1265.0723
1285.5925
1290.0768
1316.1375
1320.8624
1326.0111
1344.7747
1351.1234
1364.0212
1366.0812
1387.3852
1404.0604
1405.6681
1407.4122
1419.7188
1425.8585
1431.0625
1466.8363
1469.3192
1478.1367
1479.9046
1481.7740
1483.5335
1488.4058
1489.3660
1498.6772
1506.3402
1515.1158
1515.7337
1539.8135
1610.5411
1626.7118
1651.6716
3028.9641
3032.0621
3034.1350
3041.5499
3044.6177
3046.9015
3057.5315
3067.7825
3077.2914
3106.3039
3108.6207
3111.2466
3124.6994
3131.9946
3135.6612
3140.2656
3152.1527
3169.7062
3173.3708
3198.9213
3200.3053
3250.9443
3275.2372
3279.8565
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77203242
Eh
Energy
Value
Units
HF
-1513.7720324
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77203242
Eh
Energy
Value
Units
HF
-1513.7720324
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.84666584
Eh
Energy
Value
Units
HF
-1513.8466658
Eh
Report data
This HTML file