GENERAL INFO

Title: 000154784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 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: -653.964621601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6297 3.2801 0.0001 4.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3313 -79.8353 -90.3105 7.6837 -0.0010 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -653.964659324 Eh
Zero-point correction 0.170928 Eh
Thermal correction to Energy 0.181291 Eh
Thermal correction to Enthalpy 0.182235 Eh
Thermal correction to Gibbs Free Energy 0.134846 Eh
Sum of electronic and zero-point Energies -653.793732 Eh
Sum of electronic and thermal Energies -653.783368 Eh
Sum of electronic and thermal Enthalpies -653.782424 Eh
Sum of electronic and thermal Free Energies -653.829813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7087 3.2151 0.0001 4.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4455 -79.2890 -90.3113 7.6068 -0.0009 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License