GENERAL INFO

Title: 000064478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 16
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: -1976.59731121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0006 0.0023 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4953 -150.5001 -150.4968 -0.0044 0.0011 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1976.59733079 Eh
Zero-point correction 0.100007 Eh
Thermal correction to Energy 0.122021 Eh
Thermal correction to Enthalpy 0.122966 Eh
Thermal correction to Gibbs Free Energy 0.053521 Eh
Sum of electronic and zero-point Energies -1976.497324 Eh
Sum of electronic and thermal Energies -1976.475309 Eh
Sum of electronic and thermal Enthalpies -1976.474365 Eh
Sum of electronic and thermal Free Energies -1976.543809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0024 -0.0006 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5005 -150.4974 -150.4946 -0.0041 0.0033 0.0032

Report data Creative Commons License
This HTML file Creative Commons License