GENERAL INFO

Title: 000016910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -628.532977331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8601 -0.0001 0.0000 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4359 -54.4288 -53.9033 -0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -628.532977331 Eh
Zero-point correction 0.065554 Eh
Thermal correction to Energy 0.073579 Eh
Thermal correction to Enthalpy 0.074523 Eh
Thermal correction to Gibbs Free Energy 0.032516 Eh
Sum of electronic and zero-point Energies -628.467423 Eh
Sum of electronic and thermal Energies -628.459399 Eh
Sum of electronic and thermal Enthalpies -628.458454 Eh
Sum of electronic and thermal Free Energies -628.500461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8601 0.0000 0.0000 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3188 -54.4288 -53.9033 0.0000 0.0000 0.0000

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