GENERAL INFO

Title: 000285172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5FINO2
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: -585.446059593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5998 -1.4042 -0.0004 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8418 -86.1648 -82.9683 8.2670 0.0005 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -585.446112860 Eh
Zero-point correction 0.108498 Eh
Thermal correction to Energy 0.118776 Eh
Thermal correction to Enthalpy 0.119720 Eh
Thermal correction to Gibbs Free Energy 0.070842 Eh
Sum of electronic and zero-point Energies -585.337615 Eh
Sum of electronic and thermal Energies -585.327337 Eh
Sum of electronic and thermal Enthalpies -585.326393 Eh
Sum of electronic and thermal Free Energies -585.375270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5884 2.4913 -0.0004 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7056 -93.1045 -82.9684 8.2794 -0.0003 0.0017

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