GENERAL INFO

Title: 000075401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 N 2 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: -590.661518133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5278 0.8624 -0.0030 9.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7900 -61.2100 -64.1556 -0.3570 -0.0137 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -590.661514371 Eh
Zero-point correction 0.108294 Eh
Thermal correction to Energy 0.117688 Eh
Thermal correction to Enthalpy 0.118632 Eh
Thermal correction to Gibbs Free Energy 0.073130 Eh
Sum of electronic and zero-point Energies -590.553221 Eh
Sum of electronic and thermal Energies -590.543826 Eh
Sum of electronic and thermal Enthalpies -590.542882 Eh
Sum of electronic and thermal Free Energies -590.588385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5137 -1.0063 0.0030 9.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8550 -61.1535 -64.1556 0.6467 0.0135 -0.0014

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