GENERAL INFO
Title:
oxpoconazole_CONF379_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215003
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:
-1513.74868812
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.74868812
Eh
Zero-point correction
0.406363
Eh
Thermal correction to Energy
0.430120
Eh
Thermal correction to Enthalpy
0.431064
Eh
Thermal correction to Gibbs Free Energy
0.350017
Eh
Sum of electronic and zero-point Energies
-1513.342325
Eh
Sum of electronic and thermal Energies
-1513.318568
Eh
Sum of electronic and thermal Enthalpies
-1513.317624
Eh
Sum of electronic and thermal Free Energies
-1513.398671
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8218
19.6591
25.4033
33.9650
51.1821
59.1320
72.0857
84.4335
101.1676
122.5701
167.5478
186.9549
190.4175
212.8797
231.5474
234.9234
246.3509
253.0735
261.5377
270.4220
307.9365
314.1033
330.3736
359.1675
374.9926
381.4849
387.6852
392.6879
417.4162
428.9336
451.0958
486.5416
493.8995
539.5820
573.8120
590.9558
603.3726
646.4003
647.7283
657.6237
674.8164
682.8067
737.5179
740.8420
758.0318
770.6001
809.4526
824.3724
831.1372
836.3673
844.6103
851.3400
857.3999
877.0965
905.0168
918.9452
928.5818
941.5062
953.8433
960.9490
978.2781
993.6874
1014.8781
1031.8851
1033.3084
1047.7705
1053.5329
1058.4745
1079.7566
1086.6460
1093.3620
1101.0061
1115.8500
1132.9198
1147.5437
1173.1176
1195.8473
1204.5203
1211.7071
1217.3021
1222.6491
1228.2017
1243.9836
1259.0132
1279.7873
1284.5490
1294.5495
1306.4304
1308.4576
1320.8469
1348.1596
1353.0327
1368.4666
1374.0388
1387.9295
1404.8764
1411.4759
1414.1585
1417.9866
1432.3705
1438.2872
1476.2871
1483.8025
1492.7324
1493.7866
1496.1834
1499.1535
1501.4396
1508.1973
1508.3947
1516.6932
1522.4873
1527.8871
1535.1333
1611.5452
1635.6954
1739.9143
3019.7608
3022.2887
3034.0366
3037.3248
3041.4723
3043.9189
3048.8713
3053.7451
3078.0751
3099.1044
3101.6094
3108.3497
3112.6239
3121.3896
3134.5784
3138.3404
3146.9870
3157.8021
3158.8206
3195.8797
3196.9701
3240.4466
3257.0635
3275.1839
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.74868812
Eh
Energy
Value
Units
HF
-1513.7486881
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.74868812
Eh
Energy
Value
Units
HF
-1513.7486881
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82528969
Eh
Energy
Value
Units
HF
-1513.8252897
Eh
Report data
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