GENERAL INFO
Title:
metconazole_trans_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202870
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H22ClN3O
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:
-1361.04639283
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04639283
Eh
Zero-point correction
0.370368
Eh
Thermal correction to Energy
0.390138
Eh
Thermal correction to Enthalpy
0.391083
Eh
Thermal correction to Gibbs Free Energy
0.321449
Eh
Sum of electronic and zero-point Energies
-1360.676025
Eh
Sum of electronic and thermal Energies
-1360.656254
Eh
Sum of electronic and thermal Enthalpies
-1360.655310
Eh
Sum of electronic and thermal Free Energies
-1360.724944
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9912
32.3567
34.8682
73.3866
86.1139
99.6329
120.1116
132.6069
180.5772
206.5576
227.7177
237.2732
253.4775
279.7664
295.3976
306.1740
312.0636
323.3932
337.3911
363.4120
376.6609
397.9418
400.5117
417.7151
443.4556
454.7288
483.0920
520.8000
536.9918
578.3813
616.3996
631.1753
648.3715
655.3305
671.3563
684.0584
695.2181
726.2955
755.2409
801.0373
815.8111
836.9617
842.0231
858.4545
882.5025
901.6549
909.0991
922.4983
926.0869
954.0660
958.3634
971.4261
976.1675
980.7363
991.9390
1017.8901
1025.6701
1031.5564
1036.8397
1049.5313
1087.9957
1102.2228
1105.9742
1117.2906
1141.7195
1158.5023
1167.0230
1200.7025
1213.1715
1214.5942
1218.7938
1232.2499
1234.7081
1242.5233
1263.2126
1279.3632
1299.8231
1309.7540
1321.2128
1331.6701
1333.5954
1351.4906
1352.7901
1365.1356
1376.9333
1385.5214
1394.3791
1407.5925
1426.6093
1429.9176
1440.3277
1473.4251
1484.5983
1489.1163
1492.3158
1497.5338
1506.9505
1514.2138
1518.8392
1523.4725
1525.4304
1536.5732
1610.1728
1635.3860
3005.3406
3024.6710
3030.2704
3032.8574
3040.4753
3044.9627
3066.7920
3081.1901
3088.0030
3089.8439
3092.4709
3093.8009
3104.8411
3120.7423
3146.4400
3154.5906
3176.2000
3196.5434
3199.2997
3246.6344
3251.1529
3658.3771
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04639283
Eh
Energy
Value
Units
HF
-1361.0463928
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04639283
Eh
Energy
Value
Units
HF
-1361.0463928
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.11003074
Eh
Energy
Value
Units
HF
-1361.1100307
Eh
Report data
This HTML file