GENERAL INFO
Title:
tebuconazole_CONF31_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201850
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:
-1322.92953535
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.92953535
Eh
Zero-point correction
0.362359
Eh
Thermal correction to Energy
0.382512
Eh
Thermal correction to Enthalpy
0.383456
Eh
Thermal correction to Gibbs Free Energy
0.312530
Eh
Sum of electronic and zero-point Energies
-1322.567176
Eh
Sum of electronic and thermal Energies
-1322.547023
Eh
Sum of electronic and thermal Enthalpies
-1322.546079
Eh
Sum of electronic and thermal Free Energies
-1322.617006
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2238
28.6775
41.6914
51.7998
69.5949
78.7477
104.4234
132.1620
147.1204
197.0141
231.2934
239.3187
257.6249
273.2231
286.2668
301.3084
304.6622
325.7049
344.1497
355.8961
373.6671
385.4981
396.0806
404.4529
420.3718
425.6699
440.6255
486.4552
527.4394
545.2206
569.6306
611.1646
638.5305
647.3571
652.0809
683.8222
696.8447
731.2428
764.2411
790.2867
826.6661
832.2079
840.0746
857.4708
879.9219
899.5862
904.9754
932.2304
940.8326
946.4094
965.1193
966.8393
976.0306
978.8553
984.6750
1032.0384
1034.1119
1039.2615
1048.9895
1086.5363
1088.4875
1100.8827
1109.6185
1142.0941
1167.9823
1200.8076
1211.1448
1223.2512
1225.0903
1236.1383
1241.8733
1249.9066
1262.6965
1291.5126
1310.7293
1317.9126
1335.3999
1345.6075
1370.5189
1377.5100
1388.2992
1398.1977
1406.5164
1409.9163
1437.9471
1439.3216
1441.1055
1473.5867
1480.5504
1491.4572
1493.8529
1495.0998
1496.8402
1506.0749
1516.8968
1521.4967
1522.8313
1530.5721
1537.9236
1610.0635
1634.0527
3022.2062
3025.2716
3032.7493
3034.8868
3041.5889
3078.0473
3086.9178
3092.8092
3095.0864
3098.0673
3104.4744
3111.4312
3121.0152
3126.0281
3140.7078
3153.7886
3184.6615
3195.2308
3200.6544
3245.6800
3251.2001
3616.5723
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.92953535
Eh
Energy
Value
Units
HF
-1322.9295354
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.92953535
Eh
Energy
Value
Units
HF
-1322.9295354
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.99101475
Eh
Energy
Value
Units
HF
-1322.9910148
Eh
Report data
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