GENERAL INFO

Title: 000293590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190438
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: -1210.25190922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5967 -0.4012 2.9117 8.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7378 -116.6827 -110.4777 3.7278 3.0819 -0.7739

JOB |

Energies

Energy Value Units
SCF Done: -1210.25193895 Eh
Zero-point correction 0.177959 Eh
Thermal correction to Energy 0.196993 Eh
Thermal correction to Enthalpy 0.197937 Eh
Thermal correction to Gibbs Free Energy 0.127850 Eh
Sum of electronic and zero-point Energies -1210.073980 Eh
Sum of electronic and thermal Energies -1210.054946 Eh
Sum of electronic and thermal Enthalpies -1210.054002 Eh
Sum of electronic and thermal Free Energies -1210.124089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5977 4.7476 0.5268 8.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9728 -108.8128 -116.1717 -3.9549 -4.8929 1.6976

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