GENERAL INFO

Title: 000067698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 4 O 1
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: -742.945832348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5706 -0.3393 -0.3533 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8166 -58.8120 -69.8312 -1.9471 -0.1754 -1.6461

JOB |

Energies

Energy Value Units
SCF Done: -742.945858201 Eh
Zero-point correction 0.096960 Eh
Thermal correction to Energy 0.106237 Eh
Thermal correction to Enthalpy 0.107181 Eh
Thermal correction to Gibbs Free Energy 0.061586 Eh
Sum of electronic and zero-point Energies -742.848898 Eh
Sum of electronic and thermal Energies -742.839621 Eh
Sum of electronic and thermal Enthalpies -742.838677 Eh
Sum of electronic and thermal Free Energies -742.884272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5719 -0.3332 -0.3532 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4413 -58.6349 -69.9626 -1.8374 -0.4471 -1.0924

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