GENERAL INFO
Title:
triadimefon_CONF2_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201198
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H16ClN3O2
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:
-1318.29547769
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.29547769
Eh
Zero-point correction
0.284622
Eh
Thermal correction to Energy
0.303625
Eh
Thermal correction to Enthalpy
0.304569
Eh
Thermal correction to Gibbs Free Energy
0.234857
Eh
Sum of electronic and zero-point Energies
-1318.010856
Eh
Sum of electronic and thermal Energies
-1317.991853
Eh
Sum of electronic and thermal Enthalpies
-1317.990909
Eh
Sum of electronic and thermal Free Energies
-1318.060621
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7450
36.1924
41.0347
46.4281
56.4038
79.7473
93.6005
108.0468
174.7392
200.8282
210.1818
220.7429
242.2503
254.5113
271.6756
288.7739
301.8402
339.1000
350.3677
355.8749
369.8229
389.7249
423.4214
426.9453
463.0390
518.4521
551.9822
597.4226
640.6787
649.6139
658.8513
687.2584
712.9602
759.0308
782.3876
823.0039
829.3178
839.0828
844.1253
871.0444
906.2404
922.1087
940.2355
953.4529
955.2993
970.4450
975.5170
977.0305
1008.7409
1026.1462
1035.4632
1043.8892
1060.1134
1085.7417
1105.2140
1143.6884
1157.4120
1208.2944
1214.3504
1218.1856
1220.3498
1242.9533
1244.0879
1281.9248
1309.6565
1316.5605
1333.1260
1363.5209
1381.4742
1401.4297
1407.5269
1412.2291
1441.0474
1441.4423
1461.5640
1482.3221
1486.1423
1488.6907
1505.8862
1512.0489
1521.7070
1524.2265
1540.1625
1620.2751
1634.7712
1797.3417
3025.4188
3031.2863
3036.9645
3090.4235
3092.8445
3098.0511
3101.1125
3102.0795
3110.1599
3117.8856
3189.3927
3193.7968
3204.7302
3206.4222
3247.3432
3278.3795
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.29547769
Eh
Energy
Value
Units
HF
-1318.2954777
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.29547769
Eh
Energy
Value
Units
HF
-1318.2954777
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.36021301
Eh
Energy
Value
Units
HF
-1318.360213
Eh
Report data
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