GENERAL INFO
Title:
oxpoconazole_CONF73_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214953
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:
-1513.75150485
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150485
Eh
Zero-point correction
0.406758
Eh
Thermal correction to Energy
0.430229
Eh
Thermal correction to Enthalpy
0.431173
Eh
Thermal correction to Gibbs Free Energy
0.351746
Eh
Sum of electronic and zero-point Energies
-1513.344747
Eh
Sum of electronic and thermal Energies
-1513.321276
Eh
Sum of electronic and thermal Enthalpies
-1513.320332
Eh
Sum of electronic and thermal Free Energies
-1513.399759
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6488
26.0398
29.8498
41.5505
55.9975
69.3813
76.8401
94.6674
111.2637
128.7886
170.2710
205.6486
215.6486
218.3020
232.0721
241.4377
253.6257
265.7748
274.4216
276.5468
292.6922
307.1403
341.4921
363.7371
375.1914
385.3940
395.7539
402.8474
417.9915
435.4169
437.1801
494.9496
505.9318
544.6223
563.9980
586.8265
603.3439
637.2749
647.2202
650.2772
673.2323
676.8685
730.1503
753.9062
772.2409
782.7846
807.4327
817.1351
828.2540
830.4617
837.7057
858.4121
874.7940
885.9706
900.2447
919.5657
940.4615
947.7186
959.6889
967.8524
978.6803
980.8037
995.3755
1022.9694
1032.5403
1040.6356
1047.7394
1059.6802
1076.1555
1082.4488
1089.0265
1100.6917
1113.0738
1131.1516
1133.5049
1146.4397
1201.6830
1204.0543
1212.7979
1219.5879
1222.9864
1233.1138
1251.3313
1261.6856
1273.3174
1285.1515
1290.0048
1306.6026
1316.3786
1328.7360
1344.1505
1353.8611
1365.2257
1374.2622
1381.6917
1402.7404
1404.4669
1409.1060
1420.8106
1424.6758
1439.5269
1480.9629
1489.9738
1494.1646
1496.9584
1500.3418
1503.7802
1506.2094
1507.2724
1511.7346
1522.8158
1523.9740
1530.6971
1535.6313
1612.0747
1635.6507
1740.1992
3002.9157
3023.2867
3031.4442
3038.3227
3040.3140
3051.7747
3058.2531
3063.4701
3077.4845
3092.7670
3104.5375
3105.6192
3112.1205
3120.0885
3133.4636
3145.9993
3149.1009
3158.8031
3163.8374
3196.1456
3197.2680
3238.8443
3251.7366
3283.2368
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150485
Eh
Energy
Value
Units
HF
-1513.7515049
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150485
Eh
Energy
Value
Units
HF
-1513.7515049
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82777305
Eh
Energy
Value
Units
HF
-1513.8277731
Eh
Report data
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