GENERAL INFO

Title: 000023316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 3 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: -947.037572253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2332 -4.4411 -0.2629 7.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6950 -86.9820 -108.5666 14.1077 -0.0726 -0.3975

JOB |

Energies

Energy Value Units
SCF Done: -947.037588329 Eh
Zero-point correction 0.211744 Eh
Thermal correction to Energy 0.228415 Eh
Thermal correction to Enthalpy 0.229359 Eh
Thermal correction to Gibbs Free Energy 0.166416 Eh
Sum of electronic and zero-point Energies -946.825844 Eh
Sum of electronic and thermal Energies -946.809173 Eh
Sum of electronic and thermal Enthalpies -946.808229 Eh
Sum of electronic and thermal Free Energies -946.871173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1203 4.6026 -0.0274 7.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3005 -87.0762 -108.5567 -13.6701 -0.0868 -0.0069

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