GENERAL INFO
Title:
flutriafol_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204019
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H13F2N3O
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:
-1056.99908288
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1056.99908288
Eh
Zero-point correction
0.266532
Eh
Thermal correction to Energy
0.283929
Eh
Thermal correction to Enthalpy
0.284873
Eh
Thermal correction to Gibbs Free Energy
0.219772
Eh
Sum of electronic and zero-point Energies
-1056.732551
Eh
Sum of electronic and thermal Energies
-1056.715154
Eh
Sum of electronic and thermal Enthalpies
-1056.714210
Eh
Sum of electronic and thermal Free Energies
-1056.779311
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8239
40.8421
49.4627
50.3267
82.6773
89.8992
129.1988
171.4243
187.7282
210.7787
228.4762
265.4586
290.5801
325.9959
346.2603
369.9475
394.8588
424.4152
427.3224
452.9496
481.8811
515.6795
530.4613
546.7267
565.2177
588.9376
612.2741
648.0702
649.2059
656.9933
689.0136
695.0091
726.5630
739.6529
761.0581
773.9980
821.8744
832.6873
835.8142
857.9803
862.4988
877.7326
903.7536
912.7764
949.4332
969.2703
975.2353
976.7863
991.0357
1006.1683
1028.0245
1032.5468
1044.8912
1064.6614
1088.6748
1121.1160
1137.1276
1166.6319
1173.9883
1186.5562
1191.7284
1203.6125
1211.2944
1227.0653
1240.5928
1248.8765
1294.0385
1310.9310
1325.4674
1330.5212
1331.4725
1342.9553
1368.7745
1388.0827
1426.5580
1448.3302
1475.0437
1475.9598
1490.8164
1511.1594
1537.7640
1540.7403
1615.1483
1633.7550
1645.8000
1652.2242
3081.3738
3172.9511
3173.5562
3187.9282
3193.2998
3194.9721
3201.2103
3208.4834
3209.9280
3220.9396
3249.2934
3260.6291
3606.4179
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1056.99908288
Eh
Energy
Value
Units
HF
-1056.9990829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1056.99908288
Eh
Energy
Value
Units
HF
-1056.9990829
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.06970191
Eh
Energy
Value
Units
HF
-1057.0697019
Eh
Report data
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