GENERAL INFO

Title: 000223073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FO3
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: -633.802574236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0946 -3.7507 -0.0165 3.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8136 -69.2238 -71.5601 -2.4255 1.9087 2.2619

JOB |

Energies

Energy Value Units
SCF Done: -633.802579576 Eh
Zero-point correction 0.135330 Eh
Thermal correction to Energy 0.146067 Eh
Thermal correction to Enthalpy 0.147012 Eh
Thermal correction to Gibbs Free Energy 0.097113 Eh
Sum of electronic and zero-point Energies -633.667249 Eh
Sum of electronic and thermal Energies -633.656512 Eh
Sum of electronic and thermal Enthalpies -633.655568 Eh
Sum of electronic and thermal Free Energies -633.705467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7770 3.0387 -1.6956 3.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7986 -68.1580 -73.1473 -2.0714 -1.8828 0.9034

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