GENERAL INFO

Title: 000073895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 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: -535.360176251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0098 1.0637 -0.0019 6.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8872 -55.9240 -56.9126 -0.4384 -0.0081 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -535.360175830 Eh
Zero-point correction 0.091506 Eh
Thermal correction to Energy 0.099479 Eh
Thermal correction to Enthalpy 0.100423 Eh
Thermal correction to Gibbs Free Energy 0.057342 Eh
Sum of electronic and zero-point Energies -535.268670 Eh
Sum of electronic and thermal Energies -535.260697 Eh
Sum of electronic and thermal Enthalpies -535.259753 Eh
Sum of electronic and thermal Free Energies -535.302834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9626 -1.3021 -0.0019 6.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3003 -55.8223 -56.9126 -0.5876 0.0081 0.0024

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