GENERAL INFO
Title:
oxpoconazole_CONF135_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214924
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:
-1513.77398129
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77398129
Eh
Zero-point correction
0.406231
Eh
Thermal correction to Energy
0.429835
Eh
Thermal correction to Enthalpy
0.430779
Eh
Thermal correction to Gibbs Free Energy
0.350717
Eh
Sum of electronic and zero-point Energies
-1513.367751
Eh
Sum of electronic and thermal Energies
-1513.344146
Eh
Sum of electronic and thermal Enthalpies
-1513.343202
Eh
Sum of electronic and thermal Free Energies
-1513.423264
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4302
19.4476
24.2205
41.8303
59.7754
63.7960
70.9855
89.2029
105.7843
131.0514
174.1058
180.4218
214.7340
218.3426
230.1701
235.7283
238.5464
259.4025
263.0227
278.7670
310.3345
314.8692
326.5390
350.0241
384.3964
387.8025
390.6014
399.8948
418.1182
423.1859
449.1191
489.3791
497.7402
541.1324
571.7529
595.2347
602.6087
643.9891
645.7619
654.7895
672.4221
685.5983
736.7892
755.6241
760.3821
775.6208
809.1727
827.6486
834.1942
837.4351
842.1562
850.7008
861.1419
877.1416
903.5354
922.8156
935.2283
953.8817
961.7953
966.2761
986.2867
991.6138
1012.3020
1025.3379
1034.4072
1041.8388
1051.6425
1056.6221
1062.7186
1079.6927
1086.5288
1090.4912
1107.4332
1123.2401
1140.0116
1147.1214
1188.1597
1200.7276
1202.3373
1221.8227
1224.8390
1237.6991
1250.3664
1259.7074
1284.3568
1286.7465
1290.6516
1304.9731
1316.5542
1319.4639
1343.0833
1346.1041
1363.6174
1369.0529
1387.2702
1406.7723
1407.3947
1411.0949
1421.0021
1427.7623
1430.8629
1463.1835
1470.7379
1473.2170
1477.8562
1484.7456
1486.5883
1490.7977
1498.0082
1498.3213
1506.8524
1514.8495
1524.4881
1536.3685
1610.5431
1626.5423
1653.5985
3024.9671
3034.9021
3035.7192
3041.3842
3045.9926
3051.1569
3052.4940
3059.6250
3080.8609
3105.7866
3108.0990
3119.7131
3121.3025
3131.3612
3133.3002
3140.0164
3149.2887
3169.6034
3170.8396
3199.5795
3200.7163
3251.1136
3263.8032
3284.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77398129
Eh
Energy
Value
Units
HF
-1513.7739813
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77398129
Eh
Energy
Value
Units
HF
-1513.7739813
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.84850734
Eh
Energy
Value
Units
HF
-1513.8485073
Eh
Report data
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