GENERAL INFO
Title:
oxpoconazole_CONF69_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214958
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:
-1513.75145914
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75145914
Eh
Zero-point correction
0.406725
Eh
Thermal correction to Energy
0.430217
Eh
Thermal correction to Enthalpy
0.431161
Eh
Thermal correction to Gibbs Free Energy
0.351613
Eh
Sum of electronic and zero-point Energies
-1513.344734
Eh
Sum of electronic and thermal Energies
-1513.321243
Eh
Sum of electronic and thermal Enthalpies
-1513.320298
Eh
Sum of electronic and thermal Free Energies
-1513.399846
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6312
25.1292
29.4684
38.9448
54.2347
70.5880
78.1906
88.8948
109.8820
130.2496
170.8063
201.7156
214.8484
218.3862
234.1122
243.5508
253.5100
263.5441
273.3608
276.5479
290.0538
309.2937
338.6322
364.7730
375.7604
385.5387
395.3715
403.9656
417.7417
434.2959
436.9911
494.4174
506.6895
545.0788
564.6097
585.7582
604.6879
637.1184
647.4254
655.7231
677.0256
677.8020
730.5378
744.0559
771.2508
779.6646
806.6687
817.7626
829.3769
836.7765
837.3511
858.3465
877.6489
885.7604
899.2379
919.3077
940.3262
948.2674
959.7563
967.3739
978.9193
980.8444
995.9071
1022.0437
1032.5409
1039.3262
1048.3800
1059.9030
1076.7047
1081.4279
1089.4876
1101.1145
1113.6885
1131.3980
1132.7268
1146.7712
1200.6213
1203.7583
1212.6710
1219.1750
1221.2397
1232.1029
1251.2209
1260.5577
1273.0418
1283.5985
1290.9613
1307.5943
1316.9519
1329.4844
1345.3156
1354.9483
1366.9505
1371.6724
1381.3393
1402.8476
1404.8272
1410.9955
1422.1824
1424.8845
1438.8374
1480.8287
1488.7223
1494.5560
1496.9419
1500.1042
1503.0321
1505.6369
1507.2838
1511.2129
1522.7679
1523.9276
1530.2549
1536.7995
1611.9654
1635.7912
1741.3427
3002.3401
3021.9522
3031.3471
3037.3454
3040.6435
3051.4376
3056.8980
3061.2790
3076.8751
3093.1750
3103.8313
3105.8434
3112.9773
3120.0321
3131.2205
3147.4520
3147.6328
3159.0776
3162.9803
3196.5101
3197.6370
3239.5788
3258.7700
3277.8299
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75145914
Eh
Energy
Value
Units
HF
-1513.7514591
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75145914
Eh
Energy
Value
Units
HF
-1513.7514591
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82777711
Eh
Energy
Value
Units
HF
-1513.8277771
Eh
Report data
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