GENERAL INFO
Title:
bitertanol_RS_CONF92_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205321
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936452
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936452
Eh
Zero-point correction
0.398782
Eh
Thermal correction to Energy
0.421326
Eh
Thermal correction to Enthalpy
0.422270
Eh
Thermal correction to Gibbs Free Energy
0.344630
Eh
Sum of electronic and zero-point Energies
-1090.610582
Eh
Sum of electronic and thermal Energies
-1090.588038
Eh
Sum of electronic and thermal Enthalpies
-1090.587094
Eh
Sum of electronic and thermal Free Energies
-1090.664734
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1845
22.9824
24.4737
35.5937
65.2970
74.6609
80.1955
93.5657
99.4481
112.3762
169.8838
189.7133
202.4560
233.9249
255.3016
264.8024
287.0313
297.7978
302.7578
319.5146
337.0553
358.7307
391.3343
398.7701
409.8095
413.5084
415.2486
430.1504
439.0512
471.5799
517.2669
530.4787
546.5179
554.6113
588.9636
621.2764
632.6350
652.8876
675.5577
702.8479
712.2730
724.1808
749.0798
775.6804
783.0256
827.4807
842.9793
846.3525
856.8524
857.7216
874.5691
904.9391
916.0736
934.5095
943.7964
947.7675
968.5648
972.6886
974.8682
985.6068
987.5863
993.3657
1005.4104
1013.7411
1024.3789
1029.9412
1034.8476
1039.0616
1046.7755
1064.4157
1084.8180
1107.1245
1108.4604
1132.1836
1159.4805
1189.8742
1191.8767
1203.0864
1214.9569
1217.8252
1230.9733
1238.8753
1248.4830
1269.2218
1297.4243
1304.3385
1304.9953
1313.2162
1320.9418
1327.7931
1331.6767
1360.0666
1375.0517
1388.3220
1404.4233
1406.5464
1409.7503
1412.3193
1432.0893
1445.1268
1453.8426
1477.9915
1484.4471
1492.1535
1496.7278
1511.7677
1515.8140
1519.1814
1531.0706
1541.5937
1545.8852
1604.1740
1621.2536
1641.7895
1645.2228
3017.7900
3019.6200
3023.8564
3034.6466
3065.9953
3077.9615
3081.3583
3094.2864
3106.5284
3113.4742
3122.2190
3158.5177
3163.9733
3169.5447
3173.7184
3176.7788
3180.7054
3185.8755
3189.8885
3197.0808
3244.9692
3248.9094
3808.4730
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936452
Eh
Energy
Value
Units
HF
-1091.0093645
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936452
Eh
Energy
Value
Units
HF
-1091.0093645
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08408446
Eh
Energy
Value
Units
HF
-1091.0840845
Eh
Report data
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