GENERAL INFO
Title:
triadimefon_CONF5_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201184
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
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:
-1318.32071687
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.32071687
Eh
Zero-point correction
0.284421
Eh
Thermal correction to Energy
0.303374
Eh
Thermal correction to Enthalpy
0.304318
Eh
Thermal correction to Gibbs Free Energy
0.234762
Eh
Sum of electronic and zero-point Energies
-1318.036296
Eh
Sum of electronic and thermal Energies
-1318.017343
Eh
Sum of electronic and thermal Enthalpies
-1318.016399
Eh
Sum of electronic and thermal Free Energies
-1318.085955
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3015
34.2136
38.4952
50.2805
54.0014
70.5682
88.5371
112.9604
171.4415
204.2552
206.7147
227.2921
251.6034
255.7755
283.0403
293.8211
319.8827
342.9996
347.0992
355.4802
373.0358
392.5128
423.7006
427.6550
470.6139
517.8174
552.1818
598.6925
637.6140
647.8237
657.0103
686.2269
712.9171
756.4487
773.7313
818.0606
825.1527
839.5248
842.6349
885.1301
904.7810
922.3177
942.6461
948.3423
955.4814
958.0703
978.5574
981.0231
1009.0860
1021.1688
1037.7752
1050.5637
1075.4602
1089.2364
1098.1723
1142.9109
1143.8570
1197.3296
1206.0484
1211.5951
1221.5736
1235.6795
1240.0689
1282.9569
1298.5330
1319.5424
1331.6689
1367.7358
1383.5786
1400.9180
1406.9843
1410.5348
1432.0266
1436.1669
1474.1281
1476.6526
1477.3348
1481.4147
1493.2772
1504.4568
1509.4424
1516.5708
1530.0992
1620.5910
1629.2993
1763.6149
3025.0342
3030.6363
3036.0444
3094.3290
3096.2709
3099.0849
3100.3002
3107.7978
3108.6547
3124.2775
3192.6785
3197.3993
3206.7392
3214.9292
3250.4500
3273.0573
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.32071687
Eh
Energy
Value
Units
HF
-1318.3207169
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.32071687
Eh
Energy
Value
Units
HF
-1318.3207169
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.38433830
Eh
Energy
Value
Units
HF
-1318.3843383
Eh
Report data
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