GENERAL INFO

Title: 000262902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5F5O2
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: -994.545418275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 -0.0123 -0.9628 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9775 -98.0675 -89.7780 0.0877 8.9176 0.0805

JOB |

Energies

Energy Value Units
SCF Done: -994.545419822 Eh
Zero-point correction 0.126653 Eh
Thermal correction to Energy 0.141693 Eh
Thermal correction to Enthalpy 0.142637 Eh
Thermal correction to Gibbs Free Energy 0.081899 Eh
Sum of electronic and zero-point Energies -994.418766 Eh
Sum of electronic and thermal Energies -994.403727 Eh
Sum of electronic and thermal Enthalpies -994.402783 Eh
Sum of electronic and thermal Free Energies -994.463521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1698 0.0003 0.9709 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1647 -98.0683 -89.7521 -0.0029 -8.8412 -0.0005

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