GENERAL INFO

Title: 000074435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 5
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: -844.209575770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6326 0.3141 -0.4893 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8493 -87.6391 -74.6481 0.4862 -1.9797 -0.4262

JOB |

Energies

Energy Value Units
SCF Done: -844.209587155 Eh
Zero-point correction 0.117465 Eh
Thermal correction to Energy 0.130472 Eh
Thermal correction to Enthalpy 0.131416 Eh
Thermal correction to Gibbs Free Energy 0.077221 Eh
Sum of electronic and zero-point Energies -844.092122 Eh
Sum of electronic and thermal Energies -844.079115 Eh
Sum of electronic and thermal Enthalpies -844.078171 Eh
Sum of electronic and thermal Free Energies -844.132366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6497 -0.1711 -0.4670 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8537 -87.5684 -74.6039 0.5585 1.9242 -0.7090

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