GENERAL INFO

Title: 000074103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 2 O 2
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: -618.565017682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4999 -0.0001 -0.0003 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1788 -57.0741 -65.6010 0.0001 0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -618.565017678 Eh
Zero-point correction 0.095862 Eh
Thermal correction to Energy 0.104025 Eh
Thermal correction to Enthalpy 0.104969 Eh
Thermal correction to Gibbs Free Energy 0.062357 Eh
Sum of electronic and zero-point Energies -618.469155 Eh
Sum of electronic and thermal Energies -618.460992 Eh
Sum of electronic and thermal Enthalpies -618.460048 Eh
Sum of electronic and thermal Free Energies -618.502661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4999 0.0001 -0.0003 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9181 -57.0741 -65.6010 0.0001 -0.0009 0.0002

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