GENERAL INFO
Title:
bitertanol_RR_CONF45_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205390
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:
-1091.03019728
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019728
Eh
Zero-point correction
0.398441
Eh
Thermal correction to Energy
0.421125
Eh
Thermal correction to Enthalpy
0.422069
Eh
Thermal correction to Gibbs Free Energy
0.345116
Eh
Sum of electronic and zero-point Energies
-1090.631757
Eh
Sum of electronic and thermal Energies
-1090.609072
Eh
Sum of electronic and thermal Enthalpies
-1090.608128
Eh
Sum of electronic and thermal Free Energies
-1090.685082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7778
29.0761
42.8342
55.5205
60.1366
70.4992
81.9189
91.8026
111.8771
139.4915
161.9164
171.2205
193.1606
216.4404
239.5182
251.2584
269.4869
287.3799
300.4501
319.2093
326.4378
331.9938
353.6158
368.3999
395.9528
409.2909
416.9295
427.1738
437.7966
464.9293
507.6087
541.4206
554.3568
569.8483
602.9003
629.8943
637.5712
651.6507
684.3634
710.1934
711.8697
719.2265
734.0210
778.5939
779.8135
811.4382
830.6405
850.1191
852.4409
860.4959
893.7908
906.4437
908.4117
936.3634
937.8054
944.1103
949.3745
967.5366
971.6257
985.8069
988.0276
996.6654
1008.9724
1010.2793
1018.0930
1031.9368
1037.5688
1039.8951
1054.1139
1063.0989
1075.6623
1098.9365
1106.4467
1133.8880
1147.8408
1178.4355
1196.7915
1204.7444
1210.6338
1213.6232
1222.1092
1236.8000
1242.0281
1249.1583
1269.7657
1298.6020
1299.7046
1304.6930
1324.5901
1343.5906
1348.5258
1362.9104
1374.6105
1394.8153
1399.5121
1402.7589
1407.9208
1424.9432
1430.2095
1435.3302
1472.1533
1473.7961
1475.2105
1476.5027
1490.3213
1496.5655
1505.1729
1513.1637
1514.7865
1537.1019
1543.2325
1602.2900
1618.3139
1635.5057
1642.3584
3017.5016
3021.6979
3030.2672
3036.4533
3082.4073
3084.0906
3088.4202
3093.1854
3095.4994
3120.0671
3132.9711
3164.4828
3169.7778
3177.4182
3180.0278
3181.8853
3185.4581
3192.6957
3195.2671
3217.2771
3261.5308
3293.0588
3826.8132
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019728
Eh
Energy
Value
Units
HF
-1091.0301973
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019728
Eh
Energy
Value
Units
HF
-1091.0301973
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10310533
Eh
Energy
Value
Units
HF
-1091.1031053
Eh
Report data
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