GENERAL INFO
Title:
triadimenol_RR_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201146
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53978572
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53978572
Eh
Zero-point correction
0.308323
Eh
Thermal correction to Energy
0.327449
Eh
Thermal correction to Enthalpy
0.328393
Eh
Thermal correction to Gibbs Free Energy
0.259777
Eh
Sum of electronic and zero-point Energies
-1319.231462
Eh
Sum of electronic and thermal Energies
-1319.212337
Eh
Sum of electronic and thermal Enthalpies
-1319.211392
Eh
Sum of electronic and thermal Free Energies
-1319.280008
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4747
43.2948
52.2451
70.0704
78.2859
87.1211
100.3484
139.2904
186.2552
198.4882
220.4746
238.2582
259.8502
274.2671
288.4440
303.4397
316.6477
321.8750
324.9452
338.0039
370.5354
379.4694
406.6681
416.7944
425.1583
472.4680
515.1746
544.1735
567.6162
637.4688
643.2017
658.4526
687.2193
711.0533
715.8977
767.6043
812.1892
820.0791
836.7472
859.4258
886.2324
904.0119
907.9002
945.7712
948.6836
949.8775
954.7879
972.6359
975.1754
987.5868
1022.3807
1033.3074
1036.4225
1047.6059
1061.7996
1097.4253
1101.6231
1144.4798
1146.3480
1192.1358
1197.5674
1214.3159
1218.4722
1233.6567
1236.9838
1260.4240
1297.0303
1303.1283
1320.6477
1336.1571
1346.4043
1377.9565
1396.2917
1401.0182
1401.9835
1406.7756
1420.5630
1435.4119
1440.5543
1469.4521
1479.4847
1483.3145
1486.9717
1502.0641
1507.9413
1517.5752
1519.4679
1531.2590
1620.1843
1629.6051
3014.6478
3017.1987
3022.0255
3035.9079
3079.1783
3083.2327
3092.0001
3094.0049
3099.9894
3119.3297
3121.7462
3188.4313
3198.2804
3203.7834
3219.6386
3248.6782
3284.0111
3801.8901
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53978572
Eh
Energy
Value
Units
HF
-1319.5397857
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53978572
Eh
Energy
Value
Units
HF
-1319.5397857
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.60211635
Eh
Energy
Value
Units
HF
-1319.6021163
Eh
Report data
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