GENERAL INFO

Title: 000269073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4FNO3
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: -610.514036118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3959 -0.9914 0.0000 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9195 -67.0528 -62.1845 -7.0170 0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -610.514037864 Eh
Zero-point correction 0.095277 Eh
Thermal correction to Energy 0.104376 Eh
Thermal correction to Enthalpy 0.105320 Eh
Thermal correction to Gibbs Free Energy 0.060436 Eh
Sum of electronic and zero-point Energies -610.418761 Eh
Sum of electronic and thermal Energies -610.409662 Eh
Sum of electronic and thermal Enthalpies -610.408718 Eh
Sum of electronic and thermal Free Energies -610.453602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4022 -0.9564 0.0000 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0334 -67.1299 -62.1845 -7.0100 0.0018 0.0000

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