GENERAL INFO

Title: 000210678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F3N2O
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: -1061.18743964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2608 -2.1730 0.9388 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9879 -101.2958 -124.8526 -5.3338 4.6123 -0.1755

JOB |

Energies

Energy Value Units
SCF Done: -1061.18744068 Eh
Zero-point correction 0.229374 Eh
Thermal correction to Energy 0.246177 Eh
Thermal correction to Enthalpy 0.247121 Eh
Thermal correction to Gibbs Free Energy 0.184259 Eh
Sum of electronic and zero-point Energies -1060.958067 Eh
Sum of electronic and thermal Energies -1060.941264 Eh
Sum of electronic and thermal Enthalpies -1060.940320 Eh
Sum of electronic and thermal Free Energies -1061.003182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3191 -2.0723 -0.9624 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4185 -101.0629 -124.8672 4.4002 4.4604 0.3972

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