GENERAL INFO

Title: 000039957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 3 N 1 O 3
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: -1233.54465147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9768 -2.7486 0.2601 5.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2834 -132.5967 -136.1672 -3.9980 3.4245 0.4251

JOB |

Energies

Energy Value Units
SCF Done: -1233.54461811 Eh
Zero-point correction 0.254332 Eh
Thermal correction to Energy 0.275117 Eh
Thermal correction to Enthalpy 0.276061 Eh
Thermal correction to Gibbs Free Energy 0.200869 Eh
Sum of electronic and zero-point Energies -1233.290286 Eh
Sum of electronic and thermal Energies -1233.269502 Eh
Sum of electronic and thermal Enthalpies -1233.268557 Eh
Sum of electronic and thermal Free Energies -1233.343749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9663 2.7793 0.0736 5.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0337 -132.3274 -135.9643 -4.6722 -2.8947 -0.6485

Report data Creative Commons License
This HTML file Creative Commons License