GENERAL INFO
Title:
tebuconazole_CONF15_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201866
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H22ClN3O
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:
-1322.93095723
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.93095723
Eh
Zero-point correction
0.362957
Eh
Thermal correction to Energy
0.382860
Eh
Thermal correction to Enthalpy
0.383804
Eh
Thermal correction to Gibbs Free Energy
0.314732
Eh
Sum of electronic and zero-point Energies
-1322.568000
Eh
Sum of electronic and thermal Energies
-1322.548097
Eh
Sum of electronic and thermal Enthalpies
-1322.547153
Eh
Sum of electronic and thermal Free Energies
-1322.616225
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.6615
38.0154
57.3991
64.8557
79.9047
94.0238
135.2643
144.7525
152.3024
191.7761
215.1266
236.1323
259.9171
281.5256
292.4356
297.4653
313.2490
328.0416
341.2343
349.0060
381.3738
384.4011
401.0279
401.6332
417.6002
434.2131
448.7746
476.7503
521.1634
553.9021
573.7371
607.6528
636.8299
648.4044
657.1517
685.2027
692.0275
733.8519
759.6517
790.0519
823.8840
835.3939
842.5052
881.3527
884.6655
901.7351
902.3139
933.7473
938.2636
944.6764
966.1663
970.6313
976.6678
984.1757
1005.0535
1027.9348
1033.9680
1040.0271
1046.0435
1060.6736
1099.6403
1104.5423
1137.8183
1148.1350
1168.1769
1205.7369
1214.9103
1216.0097
1222.6541
1236.0361
1245.7743
1248.4961
1257.4084
1300.9575
1310.6733
1320.3467
1339.5086
1340.4210
1363.3347
1369.7564
1387.2547
1400.2501
1406.4971
1407.9823
1434.8256
1440.1780
1450.3119
1471.7164
1483.1720
1487.6335
1492.1734
1497.6339
1502.1388
1507.5335
1515.9216
1520.7790
1525.5719
1534.7160
1539.3754
1608.6937
1635.1194
3026.9359
3027.3492
3029.9211
3037.4134
3046.4557
3075.6137
3081.1386
3085.5169
3090.3463
3098.8220
3105.0429
3109.3553
3136.3845
3137.0358
3147.5749
3163.5797
3172.6886
3196.4527
3203.8338
3246.9466
3255.8579
3636.1744
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.93095723
Eh
Energy
Value
Units
HF
-1322.9309572
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.93095723
Eh
Energy
Value
Units
HF
-1322.9309572
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.99248293
Eh
Energy
Value
Units
HF
-1322.9924829
Eh
Report data
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