GENERAL INFO

Title: 000009906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 8
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: -1064.40276103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4248 0.2036 -0.0021 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3187 -88.9466 -78.3060 -0.6509 0.0118 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1064.40276581 Eh
Zero-point correction 0.060316 Eh
Thermal correction to Energy 0.073283 Eh
Thermal correction to Enthalpy 0.074227 Eh
Thermal correction to Gibbs Free Energy 0.020049 Eh
Sum of electronic and zero-point Energies -1064.342450 Eh
Sum of electronic and thermal Energies -1064.329483 Eh
Sum of electronic and thermal Enthalpies -1064.328539 Eh
Sum of electronic and thermal Free Energies -1064.382717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 0.1663 -0.0011 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2047 -88.9138 -78.3060 -0.5777 0.0018 0.0003

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