GENERAL INFO
Title:
bitertanol_RR_CONF89_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205357
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
Zero-point correction
0.397961
Eh
Thermal correction to Energy
0.420772
Eh
Thermal correction to Enthalpy
0.421716
Eh
Thermal correction to Gibbs Free Energy
0.342732
Eh
Sum of electronic and zero-point Energies
-1090.632662
Eh
Sum of electronic and thermal Energies
-1090.609851
Eh
Sum of electronic and thermal Enthalpies
-1090.608907
Eh
Sum of electronic and thermal Free Energies
-1090.687891
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.9737
23.7844
25.1457
54.4768
56.3933
62.5227
65.5911
76.9463
86.4665
134.3835
160.1106
188.8451
218.4374
235.0828
241.1105
265.9663
277.0015
282.0082
302.8089
314.7184
325.1071
334.5924
352.4172
391.1963
392.7954
409.8793
415.8458
426.5564
437.5001
475.9027
504.7215
526.9698
550.2482
559.4021
599.6156
617.3171
630.3829
652.9436
668.4621
691.2367
710.8955
732.9801
734.9990
759.8055
778.4896
810.6953
825.9533
843.5804
850.1661
859.6041
890.1098
906.0196
908.2726
913.6800
937.1289
942.1303
949.6616
964.4755
970.8516
983.4112
996.0128
1008.2878
1010.6722
1011.0983
1017.3537
1019.8128
1035.6185
1045.4074
1061.5592
1066.3526
1079.2919
1103.6789
1123.2219
1132.6268
1147.5658
1177.6273
1194.7375
1202.2183
1208.9433
1218.7832
1227.6251
1235.5863
1246.4633
1261.7427
1265.7035
1289.1358
1298.0327
1303.1490
1324.3600
1339.4475
1345.1610
1358.2089
1360.1247
1382.1461
1395.6900
1397.8331
1418.6845
1422.9915
1430.8783
1434.9908
1471.4080
1473.1762
1473.9340
1478.3144
1484.7118
1490.5137
1498.8528
1509.2080
1513.8127
1537.6705
1541.9509
1601.6217
1618.0823
1635.0114
1642.4406
3017.4620
3020.1152
3026.1305
3045.5685
3077.6950
3082.8139
3084.4056
3089.6056
3096.0858
3109.6840
3127.5163
3164.6946
3170.2660
3177.7783
3180.1376
3182.5375
3185.8476
3192.9879
3196.0766
3216.3409
3261.9436
3269.3272
3824.2878
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
Energy
Value
Units
HF
-1091.0306229
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
Energy
Value
Units
HF
-1091.0306229
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10371608
Eh
Energy
Value
Units
HF
-1091.1037161
Eh
Report data
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