GENERAL INFO

Title: 000123051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91620
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: -505.366871669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 -3.4861 -0.0001 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2863 -40.7875 -52.2946 6.6146 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -505.366864745 Eh
Zero-point correction 0.085439 Eh
Thermal correction to Energy 0.092902 Eh
Thermal correction to Enthalpy 0.093846 Eh
Thermal correction to Gibbs Free Energy 0.053563 Eh
Sum of electronic and zero-point Energies -505.281425 Eh
Sum of electronic and thermal Energies -505.273962 Eh
Sum of electronic and thermal Enthalpies -505.273018 Eh
Sum of electronic and thermal Free Energies -505.313302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3645 -3.4780 0.0001 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9591 -41.0542 -52.2945 -6.9571 0.0005 -0.0003

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