GENERAL INFO

Title: 000074482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 4
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: -630.898718136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7334 -0.0001 4.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5349 -56.5522 -55.3812 -0.0001 -2.8318 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -630.898716858 Eh
Zero-point correction 0.106254 Eh
Thermal correction to Energy 0.116847 Eh
Thermal correction to Enthalpy 0.117791 Eh
Thermal correction to Gibbs Free Energy 0.069512 Eh
Sum of electronic and zero-point Energies -630.792463 Eh
Sum of electronic and thermal Energies -630.781870 Eh
Sum of electronic and thermal Enthalpies -630.780926 Eh
Sum of electronic and thermal Free Energies -630.829205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7333 0.0000 4.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5968 -56.4830 -55.3192 0.0000 -2.8403 0.0000

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