GENERAL INFO
Title:
oxpoconazole_CONF61_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214965
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:
-1513.75125542
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75125542
Eh
Zero-point correction
0.406529
Eh
Thermal correction to Energy
0.430082
Eh
Thermal correction to Enthalpy
0.431026
Eh
Thermal correction to Gibbs Free Energy
0.351797
Eh
Sum of electronic and zero-point Energies
-1513.344726
Eh
Sum of electronic and thermal Energies
-1513.321174
Eh
Sum of electronic and thermal Enthalpies
-1513.320230
Eh
Sum of electronic and thermal Free Energies
-1513.399459
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8132
24.8182
37.2936
42.1993
45.8960
62.3443
80.0750
85.3566
105.2512
123.3896
171.4970
191.6425
212.5708
221.4323
228.2355
250.7359
259.2919
269.0294
271.8939
276.1521
301.1271
306.1491
319.9559
363.1570
366.6588
383.2467
389.2629
398.1249
419.4216
432.4058
450.8298
485.8654
500.6278
543.1421
556.7789
565.1194
632.8302
637.1762
647.3801
652.6166
674.2624
704.7303
730.1106
749.8230
773.7751
777.5232
805.9745
816.2011
827.0462
834.6772
837.4423
845.5819
883.6404
887.1380
892.7496
918.6132
938.9225
947.6597
960.7575
965.7362
980.5800
982.9398
991.1611
1007.2122
1032.6198
1036.9053
1049.7641
1065.9977
1074.0361
1080.9465
1089.4319
1102.7177
1129.2293
1132.7273
1134.6363
1158.5784
1201.5653
1211.7839
1214.5363
1215.4598
1218.5952
1232.2499
1234.6661
1261.5758
1272.0252
1284.0554
1288.8622
1302.7965
1316.9991
1326.4501
1343.7134
1347.7478
1364.7924
1372.0970
1381.0094
1401.0271
1403.3426
1409.0460
1420.7911
1423.9138
1438.3951
1480.9374
1486.1752
1494.7695
1496.7469
1499.8571
1501.7368
1505.1062
1505.5358
1507.0602
1522.1211
1523.1011
1527.3628
1537.3704
1611.8027
1635.7706
1739.2173
2996.7133
3023.3474
3030.1810
3031.2769
3036.2605
3038.8318
3056.2636
3061.0246
3078.8318
3091.9842
3098.8302
3111.3843
3127.2150
3135.4121
3140.4155
3141.4625
3145.5626
3159.4336
3160.7451
3195.6678
3199.2223
3243.8087
3247.2191
3282.7481
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75125542
Eh
Energy
Value
Units
HF
-1513.7512554
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75125542
Eh
Energy
Value
Units
HF
-1513.7512554
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82766538
Eh
Energy
Value
Units
HF
-1513.8276654
Eh
Report data
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