GENERAL INFO

Title: 000067617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41124
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: -558.684757805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7253 -1.6754 1.4798 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4394 -59.0781 -68.0673 6.5934 1.4293 1.2495

JOB |

Energies

Energy Value Units
SCF Done: -558.684755216 Eh
Zero-point correction 0.131348 Eh
Thermal correction to Energy 0.140253 Eh
Thermal correction to Enthalpy 0.141198 Eh
Thermal correction to Gibbs Free Energy 0.095747 Eh
Sum of electronic and zero-point Energies -558.553408 Eh
Sum of electronic and thermal Energies -558.544502 Eh
Sum of electronic and thermal Enthalpies -558.543558 Eh
Sum of electronic and thermal Free Energies -558.589008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7484 1.6394 -1.4930 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7463 -58.8269 -68.1094 -6.6874 -1.1255 0.9880

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