GENERAL INFO

Title: 000102649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 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: -558.675796270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7836 0.4608 1.4086 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2788 -69.9820 -57.1533 -3.2373 4.1137 -6.8054

JOB |

Energies

Energy Value Units
SCF Done: -558.675787766 Eh
Zero-point correction 0.131936 Eh
Thermal correction to Energy 0.141615 Eh
Thermal correction to Enthalpy 0.142559 Eh
Thermal correction to Gibbs Free Energy 0.095338 Eh
Sum of electronic and zero-point Energies -558.543852 Eh
Sum of electronic and thermal Energies -558.534173 Eh
Sum of electronic and thermal Enthalpies -558.533229 Eh
Sum of electronic and thermal Free Energies -558.580449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8114 0.6299 -1.3035 2.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8420 -56.8622 -69.9451 4.9004 -0.5844 -6.8531

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