GENERAL INFO

Title: 000137077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1254.66278673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.2707 -0.0006 0.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8755 -124.2347 -103.3391 0.0002 -0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1254.66278673 Eh
Zero-point correction 0.089292 Eh
Thermal correction to Energy 0.105446 Eh
Thermal correction to Enthalpy 0.106390 Eh
Thermal correction to Gibbs Free Energy 0.046169 Eh
Sum of electronic and zero-point Energies -1254.573494 Eh
Sum of electronic and thermal Energies -1254.557341 Eh
Sum of electronic and thermal Enthalpies -1254.556397 Eh
Sum of electronic and thermal Free Energies -1254.616618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.2707 0.0006 0.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8755 -124.2425 -103.3391 -0.0003 0.0003 0.0005

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