GENERAL INFO

Title: 000067737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1662.90192708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4902 1.0906 0.1176 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7815 -119.0879 -118.5203 2.0829 1.5147 0.0712

JOB |

Energies

Energy Value Units
SCF Done: -1662.90197745 Eh
Zero-point correction 0.074447 Eh
Thermal correction to Energy 0.095041 Eh
Thermal correction to Enthalpy 0.095985 Eh
Thermal correction to Gibbs Free Energy 0.023806 Eh
Sum of electronic and zero-point Energies -1662.827531 Eh
Sum of electronic and thermal Energies -1662.806936 Eh
Sum of electronic and thermal Enthalpies -1662.805992 Eh
Sum of electronic and thermal Free Energies -1662.878172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4877 -1.0983 0.0003 1.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7158 -119.0604 -118.5866 -2.2686 -1.2283 0.0864

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