GENERAL INFO

Title: 000009639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 14
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: -1624.88779290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 0.1246 0.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6449 -112.8087 -112.5206 -0.6213 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1624.88778476 Eh
Zero-point correction 0.069142 Eh
Thermal correction to Energy 0.088588 Eh
Thermal correction to Enthalpy 0.089532 Eh
Thermal correction to Gibbs Free Energy 0.020725 Eh
Sum of electronic and zero-point Energies -1624.818642 Eh
Sum of electronic and thermal Energies -1624.799197 Eh
Sum of electronic and thermal Enthalpies -1624.798252 Eh
Sum of electronic and thermal Free Energies -1624.867060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1246 -0.0007 0.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6543 -112.5220 -112.7994 0.0035 -0.6301 0.0014

Report data Creative Commons License
This HTML file Creative Commons License