GENERAL INFO

Title: 000272587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9FN2O
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: -822.401393389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5443 4.3223 0.0760 6.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4226 -104.7131 -103.3012 24.1805 -3.4566 -4.1505

JOB |

Energies

Energy Value Units
SCF Done: -822.401385246 Eh
Zero-point correction 0.195246 Eh
Thermal correction to Energy 0.208991 Eh
Thermal correction to Enthalpy 0.209935 Eh
Thermal correction to Gibbs Free Energy 0.153556 Eh
Sum of electronic and zero-point Energies -822.206139 Eh
Sum of electronic and thermal Energies -822.192395 Eh
Sum of electronic and thermal Enthalpies -822.191450 Eh
Sum of electronic and thermal Free Energies -822.247829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2823 -4.5374 -0.6427 6.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6132 -106.5893 -104.3888 -25.4015 0.3163 -4.7021

Report data Creative Commons License
This HTML file Creative Commons License