GENERAL INFO

Title: 000009805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -826.814127993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4000 -72.4054 -60.9149 0.0011 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -826.814122399 Eh
Zero-point correction 0.048950 Eh
Thermal correction to Energy 0.059040 Eh
Thermal correction to Enthalpy 0.059984 Eh
Thermal correction to Gibbs Free Energy 0.013245 Eh
Sum of electronic and zero-point Energies -826.765172 Eh
Sum of electronic and thermal Energies -826.755083 Eh
Sum of electronic and thermal Enthalpies -826.754138 Eh
Sum of electronic and thermal Free Energies -826.800877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4054 -72.4001 -60.9148 0.0011 0.0003 0.0003

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