GENERAL INFO

Title: 000144772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 F 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: -621.621775655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3335 -0.0001 0.0038 5.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5915 -61.6455 -79.3622 -0.0002 -0.0016 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -621.621775688 Eh
Zero-point correction 0.132723 Eh
Thermal correction to Energy 0.142320 Eh
Thermal correction to Enthalpy 0.143264 Eh
Thermal correction to Gibbs Free Energy 0.097425 Eh
Sum of electronic and zero-point Energies -621.489052 Eh
Sum of electronic and thermal Energies -621.479456 Eh
Sum of electronic and thermal Enthalpies -621.478512 Eh
Sum of electronic and thermal Free Energies -621.524351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3335 0.0000 -0.0034 5.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9976 -61.6455 -79.3623 0.0001 -0.0208 0.0000

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