GENERAL INFO

Title: 000095992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64658
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: -558.687312276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5443 1.8764 -0.0554 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1310 -61.1961 -64.3485 11.7997 -0.1929 -0.9830

JOB |

Energies

Energy Value Units
SCF Done: -558.687315685 Eh
Zero-point correction 0.130681 Eh
Thermal correction to Energy 0.140197 Eh
Thermal correction to Enthalpy 0.141141 Eh
Thermal correction to Gibbs Free Energy 0.095951 Eh
Sum of electronic and zero-point Energies -558.556635 Eh
Sum of electronic and thermal Energies -558.547119 Eh
Sum of electronic and thermal Enthalpies -558.546175 Eh
Sum of electronic and thermal Free Energies -558.591365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5801 -1.8663 0.0048 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5482 -60.7668 -64.4079 -11.6075 0.0024 0.0072

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