GENERAL INFO
Title:
oxpoconazole_CONF7_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214957
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75351106
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75351106
Eh
Zero-point correction
0.406963
Eh
Thermal correction to Energy
0.430229
Eh
Thermal correction to Enthalpy
0.431173
Eh
Thermal correction to Gibbs Free Energy
0.354035
Eh
Sum of electronic and zero-point Energies
-1513.346548
Eh
Sum of electronic and thermal Energies
-1513.323282
Eh
Sum of electronic and thermal Enthalpies
-1513.322338
Eh
Sum of electronic and thermal Free Energies
-1513.399476
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3945
41.0595
41.2377
60.0913
67.8615
72.5762
84.6509
104.4093
120.9444
129.5856
171.0642
200.8841
216.1552
224.4621
230.0822
247.3248
259.3705
260.7974
275.7742
277.8279
286.4429
318.5626
329.1162
364.8943
374.4719
384.0864
396.4166
402.7972
417.3960
433.5097
435.7314
496.2924
504.2966
543.2322
567.4779
583.7900
608.3671
638.0542
648.2131
650.0487
675.8020
677.3536
733.5943
756.7571
768.8649
773.5242
805.2873
819.6780
837.7958
838.6104
847.7516
865.8911
876.6487
879.2451
893.0235
918.2342
939.7548
947.3051
959.7906
964.2948
980.0711
985.4619
993.8782
1026.8621
1034.0854
1037.8407
1045.3642
1061.7327
1075.0868
1077.9133
1089.9254
1104.3136
1120.1592
1129.6154
1136.9272
1147.2329
1200.5021
1204.8875
1212.8049
1213.8657
1220.7681
1233.9484
1248.5291
1257.3234
1274.2405
1285.0926
1287.8937
1303.3050
1318.8555
1333.2713
1345.4158
1353.7820
1361.8311
1368.6573
1379.6739
1399.7874
1404.0565
1410.1080
1419.2093
1425.0050
1438.7947
1481.6422
1487.8510
1494.0440
1497.6050
1500.3731
1503.4068
1506.1917
1506.8453
1514.7083
1523.3165
1524.8257
1529.1413
1541.7077
1610.2250
1635.6876
1739.5152
2998.6824
3023.1511
3031.4647
3033.6289
3040.2417
3041.8190
3048.4996
3063.0147
3080.6074
3094.0636
3104.4740
3110.0536
3112.3181
3116.5444
3126.8842
3142.4525
3148.7512
3158.3233
3162.6905
3196.6865
3207.4438
3236.8570
3261.6022
3283.8434
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75351106
Eh
Energy
Value
Units
HF
-1513.7535111
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75351106
Eh
Energy
Value
Units
HF
-1513.7535111
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82974955
Eh
Energy
Value
Units
HF
-1513.8297496
Eh
Report data
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