GENERAL INFO

Title: 000069654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 6
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: -750.683590459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0008 0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7260 -54.7134 -54.7139 0.0001 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -750.683584343 Eh
Zero-point correction 0.035117 Eh
Thermal correction to Energy 0.044613 Eh
Thermal correction to Enthalpy 0.045557 Eh
Thermal correction to Gibbs Free Energy -0.002791 Eh
Sum of electronic and zero-point Energies -750.648468 Eh
Sum of electronic and thermal Energies -750.638972 Eh
Sum of electronic and thermal Enthalpies -750.638028 Eh
Sum of electronic and thermal Free Energies -750.686375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7259 -54.7142 -54.7132 -0.0003 -0.0003 0.0002

Report data Creative Commons License
This HTML file Creative Commons License