GENERAL INFO
Title:
bitertanol_RR_CONF88_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205358
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:
-1091.03062279
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062279
Eh
Zero-point correction
0.397952
Eh
Thermal correction to Energy
0.420767
Eh
Thermal correction to Enthalpy
0.421711
Eh
Thermal correction to Gibbs Free Energy
0.342642
Eh
Sum of electronic and zero-point Energies
-1090.632670
Eh
Sum of electronic and thermal Energies
-1090.609856
Eh
Sum of electronic and thermal Enthalpies
-1090.608912
Eh
Sum of electronic and thermal Free Energies
-1090.687980
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.4655
23.4306
25.1200
54.4108
56.4073
62.4331
65.5001
76.8338
86.3615
134.3577
160.1382
188.7905
218.3656
235.0893
241.0736
266.0059
276.9580
281.8707
302.7775
314.7888
325.0430
334.5636
352.3603
391.2118
392.8991
409.8864
415.8416
426.5028
437.4659
475.9278
504.6701
526.8725
550.2511
559.3399
599.5917
617.3021
630.3835
652.9351
668.4587
691.2278
710.8958
732.9557
734.9753
759.7604
778.4864
810.6454
825.8083
843.5855
850.1119
859.6104
890.2361
906.0245
908.3592
913.6550
937.1233
942.1268
949.6453
964.3920
970.8333
983.3518
996.0206
1008.2921
1010.6962
1011.1064
1017.3455
1019.8549
1035.5878
1045.3658
1061.5696
1066.3715
1079.3402
1103.6983
1123.2235
1132.6319
1147.4843
1177.6500
1194.7112
1202.1864
1208.9251
1218.7334
1227.6780
1235.5833
1246.4951
1261.7434
1265.6758
1289.1160
1298.0304
1303.1385
1324.3316
1339.3429
1344.9818
1358.2001
1360.0962
1381.9700
1395.6773
1397.8395
1418.6567
1422.9934
1430.7273
1434.9707
1471.3011
1473.1620
1473.9416
1478.2841
1484.6769
1490.5036
1498.7874
1509.1765
1513.8143
1537.6518
1541.9360
1601.6141
1618.0737
1635.0145
1642.4323
3017.4639
3020.1258
3026.1294
3045.5031
3077.6895
3082.8226
3084.4145
3089.6247
3096.0430
3109.7104
3127.4886
3164.6959
3170.2676
3177.7770
3180.1341
3182.5256
3185.8487
3192.9902
3196.0881
3216.0982
3261.9544
3269.3367
3824.2570
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062279
Eh
Energy
Value
Units
HF
-1091.0306228
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062279
Eh
Energy
Value
Units
HF
-1091.0306228
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10371652
Eh
Energy
Value
Units
HF
-1091.1037165
Eh
Report data
This HTML file