GENERAL INFO

Title: 000063244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -940.213462699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7967 -3.0458 0.0281 4.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6887 -129.7490 -115.4608 7.3785 -1.6191 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -940.213456483 Eh
Zero-point correction 0.278336 Eh
Thermal correction to Energy 0.296885 Eh
Thermal correction to Enthalpy 0.297830 Eh
Thermal correction to Gibbs Free Energy 0.229912 Eh
Sum of electronic and zero-point Energies -939.935121 Eh
Sum of electronic and thermal Energies -939.916571 Eh
Sum of electronic and thermal Enthalpies -939.915627 Eh
Sum of electronic and thermal Free Energies -939.983545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8551 2.9692 -0.1245 4.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3065 -129.5932 -115.4613 8.0620 0.9561 0.3061

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