GENERAL INFO
Title:
bitertanol_RR_CONF46_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205389
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:
-1091.03019739
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019739
Eh
Zero-point correction
0.398438
Eh
Thermal correction to Energy
0.421124
Eh
Thermal correction to Enthalpy
0.422068
Eh
Thermal correction to Gibbs Free Energy
0.345112
Eh
Sum of electronic and zero-point Energies
-1090.631759
Eh
Sum of electronic and thermal Energies
-1090.609074
Eh
Sum of electronic and thermal Enthalpies
-1090.608130
Eh
Sum of electronic and thermal Free Energies
-1090.685085
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7635
29.0827
42.8193
55.5355
60.1152
70.4178
81.9465
91.8398
111.9090
139.4975
162.0474
171.3210
193.1817
216.4280
239.5348
251.2174
269.3463
287.3363
300.4420
319.1323
326.3954
331.9948
353.5010
368.3274
395.6782
409.1702
416.9244
427.1833
437.7955
464.9327
507.6021
541.4100
554.3584
569.8514
602.8986
629.8960
637.5775
651.6554
684.3652
710.1974
711.8508
719.2201
734.0176
778.5757
779.8068
811.4420
830.6514
850.1108
852.4412
860.4463
893.7852
906.4466
908.4148
936.3343
937.7868
944.0949
949.3758
967.5388
971.6097
985.8029
988.0199
996.6250
1008.9731
1010.2469
1018.0954
1031.9523
1037.5687
1039.9001
1054.0646
1063.0944
1075.5124
1098.9626
1106.4531
1133.9067
1147.8499
1178.4342
1196.8223
1204.7659
1210.6429
1213.6253
1222.1165
1236.7888
1242.0345
1249.1222
1269.7578
1298.6114
1299.7107
1304.6920
1324.5881
1343.6012
1348.5606
1362.9279
1374.6335
1394.8023
1399.5133
1402.7853
1407.9088
1424.9402
1430.2115
1435.3329
1472.1537
1473.8028
1475.2339
1476.4860
1490.3186
1496.5391
1505.1661
1513.1278
1514.7919
1537.1199
1543.2384
1602.2907
1618.3149
1635.5063
1642.3583
3017.5133
3021.7042
3030.1403
3036.4301
3082.4197
3084.1094
3088.4015
3093.1770
3095.5002
3120.1021
3132.9375
3164.4821
3169.7780
3177.4227
3180.0328
3181.8917
3185.4597
3192.6960
3195.2716
3217.3154
3261.5310
3293.0784
3826.8080
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019739
Eh
Energy
Value
Units
HF
-1091.0301974
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019739
Eh
Energy
Value
Units
HF
-1091.0301974
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10310618
Eh
Energy
Value
Units
HF
-1091.1031062
Eh
Report data
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