GENERAL INFO

Title: 000140396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 3 N 1 O 2
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: -851.563113728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8060 -0.2202 -0.0013 3.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0269 -80.7919 -88.9312 -13.9005 -0.0021 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -851.563114754 Eh
Zero-point correction 0.159868 Eh
Thermal correction to Energy 0.173277 Eh
Thermal correction to Enthalpy 0.174221 Eh
Thermal correction to Gibbs Free Energy 0.117923 Eh
Sum of electronic and zero-point Energies -851.403247 Eh
Sum of electronic and thermal Energies -851.389837 Eh
Sum of electronic and thermal Enthalpies -851.388893 Eh
Sum of electronic and thermal Free Energies -851.445191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8055 -0.2285 -0.0008 3.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1475 -80.7608 -88.9312 -13.6468 -0.0059 -0.0024

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