GENERAL INFO

Title: 000074101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 1 N 1 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: -730.300096523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7915 -2.5952 -0.7581 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6032 -90.7914 -89.7676 -8.9517 -10.2396 4.3558

JOB |

Energies

Energy Value Units
SCF Done: -730.300090541 Eh
Zero-point correction 0.196172 Eh
Thermal correction to Energy 0.209161 Eh
Thermal correction to Enthalpy 0.210106 Eh
Thermal correction to Gibbs Free Energy 0.155885 Eh
Sum of electronic and zero-point Energies -730.103918 Eh
Sum of electronic and thermal Energies -730.090929 Eh
Sum of electronic and thermal Enthalpies -730.089985 Eh
Sum of electronic and thermal Free Energies -730.144205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 -2.8145 -0.8680 3.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2353 -90.0545 -94.8564 9.9058 -1.5851 -1.1895

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