GENERAL INFO

Title: 000161534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1900.50519498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0568 -0.2060 0.1652 0.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9182 -136.7692 -136.6134 0.0402 -0.1845 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -1900.50517733 Eh
Zero-point correction 0.087206 Eh
Thermal correction to Energy 0.109040 Eh
Thermal correction to Enthalpy 0.109985 Eh
Thermal correction to Gibbs Free Energy 0.038615 Eh
Sum of electronic and zero-point Energies -1900.417972 Eh
Sum of electronic and thermal Energies -1900.396137 Eh
Sum of electronic and thermal Enthalpies -1900.395193 Eh
Sum of electronic and thermal Free Energies -1900.466562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 0.2087 0.1614 0.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9246 -136.7663 -136.6120 0.0436 0.1813 0.1078

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