GENERAL INFO

Title: 000094392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -505.367178136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5881 2.1075 0.0001 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1621 -43.8353 -52.2861 -4.9608 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -505.367215027 Eh
Zero-point correction 0.085712 Eh
Thermal correction to Energy 0.093109 Eh
Thermal correction to Enthalpy 0.094053 Eh
Thermal correction to Gibbs Free Energy 0.053941 Eh
Sum of electronic and zero-point Energies -505.281503 Eh
Sum of electronic and thermal Energies -505.274106 Eh
Sum of electronic and thermal Enthalpies -505.273162 Eh
Sum of electronic and thermal Free Energies -505.313274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4377 2.2129 0.0001 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4858 -44.2591 -52.2860 -5.5027 0.0002 0.0000

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