GENERAL INFO

Title: 000164583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 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: -739.473459845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 0.0000 2.5842 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4827 -82.5338 -101.1662 -0.0001 3.6609 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -739.473460874 Eh
Zero-point correction 0.217602 Eh
Thermal correction to Energy 0.231163 Eh
Thermal correction to Enthalpy 0.232107 Eh
Thermal correction to Gibbs Free Energy 0.174821 Eh
Sum of electronic and zero-point Energies -739.255859 Eh
Sum of electronic and thermal Energies -739.242298 Eh
Sum of electronic and thermal Enthalpies -739.241353 Eh
Sum of electronic and thermal Free Energies -739.298640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4502 0.0000 -2.5765 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4456 -82.5339 -101.0981 0.0000 -3.5516 0.0000

Report data Creative Commons License
This HTML file Creative Commons License