GENERAL INFO

Title: 000294233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F6O2
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: -1210.25489044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2231 3.0351 0.7440 6.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0478 -113.2140 -115.9726 8.6858 9.5829 0.4898

JOB |

Energies

Energy Value Units
SCF Done: -1210.25486588 Eh
Zero-point correction 0.178166 Eh
Thermal correction to Energy 0.197110 Eh
Thermal correction to Enthalpy 0.198054 Eh
Thermal correction to Gibbs Free Energy 0.128734 Eh
Sum of electronic and zero-point Energies -1210.076700 Eh
Sum of electronic and thermal Energies -1210.057756 Eh
Sum of electronic and thermal Enthalpies -1210.056812 Eh
Sum of electronic and thermal Free Energies -1210.126131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9556 -2.5241 -2.5784 6.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4368 -114.4820 -114.6189 12.1018 1.8514 2.0728

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