GENERAL INFO

Title: 000067744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 5 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: -880.374359403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8958 -0.0984 0.0033 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4359 -77.4391 -74.7882 7.2711 -0.0002 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -880.374363638 Eh
Zero-point correction 0.107023 Eh
Thermal correction to Energy 0.119500 Eh
Thermal correction to Enthalpy 0.120444 Eh
Thermal correction to Gibbs Free Energy 0.066855 Eh
Sum of electronic and zero-point Energies -880.267341 Eh
Sum of electronic and thermal Energies -880.254864 Eh
Sum of electronic and thermal Enthalpies -880.253920 Eh
Sum of electronic and thermal Free Energies -880.307509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8965 -0.0765 -0.0017 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5993 -77.5491 -74.7882 -7.1544 0.0169 -0.0052

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