GENERAL INFO

Title: 000018184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 22
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: -2575.13692852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0002 0.0002 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8041 -180.0194 -181.5073 -0.1078 1.3665 -0.4833

JOB |

Energies

Energy Value Units
SCF Done: -2575.13693346 Eh
Zero-point correction 0.113180 Eh
Thermal correction to Energy 0.144406 Eh
Thermal correction to Enthalpy 0.145350 Eh
Thermal correction to Gibbs Free Energy 0.049544 Eh
Sum of electronic and zero-point Energies -2575.023754 Eh
Sum of electronic and thermal Energies -2574.992527 Eh
Sum of electronic and thermal Enthalpies -2574.991583 Eh
Sum of electronic and thermal Free Energies -2575.087389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0002 -0.0002 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7554 -180.0154 -181.5605 0.1903 -1.3815 -0.4151

Report data Creative Commons License
This HTML file Creative Commons License