GENERAL INFO

Title: 000123581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -657.846296093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6139 1.5298 1.9334 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1683 -63.5696 -71.2399 1.2570 -1.2657 2.9140

JOB |

Energies

Energy Value Units
SCF Done: -657.846306048 Eh
Zero-point correction 0.123215 Eh
Thermal correction to Energy 0.133865 Eh
Thermal correction to Enthalpy 0.134810 Eh
Thermal correction to Gibbs Free Energy 0.084990 Eh
Sum of electronic and zero-point Energies -657.723091 Eh
Sum of electronic and thermal Energies -657.712441 Eh
Sum of electronic and thermal Enthalpies -657.711496 Eh
Sum of electronic and thermal Free Energies -657.761316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5585 -1.9359 -1.5824 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4505 -62.5369 -72.0007 -0.8250 1.6224 1.2193

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