GENERAL INFO

Title: 000136247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 6 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: -1018.59235952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6493 -1.3370 0.0016 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4961 -96.1372 -91.0768 -7.8895 -0.0143 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1018.59235797 Eh
Zero-point correction 0.113451 Eh
Thermal correction to Energy 0.125970 Eh
Thermal correction to Enthalpy 0.126914 Eh
Thermal correction to Gibbs Free Energy 0.074107 Eh
Sum of electronic and zero-point Energies -1018.478907 Eh
Sum of electronic and thermal Energies -1018.466388 Eh
Sum of electronic and thermal Enthalpies -1018.465444 Eh
Sum of electronic and thermal Free Energies -1018.518251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 1.2991 -0.0002 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1862 -96.2575 -91.0766 -8.1852 0.0026 -0.0016

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