GENERAL INFO

Title: 000083643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 2 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: -582.675305749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6774 -2.7511 -0.0003 4.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0056 -68.0945 -62.7637 -6.3377 0.0012 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -582.675293051 Eh
Zero-point correction 0.118283 Eh
Thermal correction to Energy 0.127107 Eh
Thermal correction to Enthalpy 0.128051 Eh
Thermal correction to Gibbs Free Energy 0.084375 Eh
Sum of electronic and zero-point Energies -582.557010 Eh
Sum of electronic and thermal Energies -582.548186 Eh
Sum of electronic and thermal Enthalpies -582.547242 Eh
Sum of electronic and thermal Free Energies -582.590918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4626 -3.0170 0.0003 4.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7054 -69.0806 -62.7638 5.1772 0.0018 -0.0014

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