GENERAL INFO

Title: 000242254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9F2N
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: -716.246944460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9975 1.6858 0.3328 3.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9178 -84.5261 -87.4733 -1.2878 -1.2330 5.8011

JOB |

Energies

Energy Value Units
SCF Done: -716.246937680 Eh
Zero-point correction 0.178200 Eh
Thermal correction to Energy 0.190368 Eh
Thermal correction to Enthalpy 0.191312 Eh
Thermal correction to Gibbs Free Energy 0.138808 Eh
Sum of electronic and zero-point Energies -716.068737 Eh
Sum of electronic and thermal Energies -716.056570 Eh
Sum of electronic and thermal Enthalpies -716.055626 Eh
Sum of electronic and thermal Free Energies -716.108130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9785 -1.7478 -0.1091 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4909 -83.0627 -88.8819 1.5630 1.0085 5.2592

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