GENERAL INFO

Title: 000009590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5946
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: -535.372597903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2721 0.0000 -0.0165 3.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9764 -49.8599 -56.8410 -0.0001 0.0441 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -535.372597903 Eh
Zero-point correction 0.091718 Eh
Thermal correction to Energy 0.099574 Eh
Thermal correction to Enthalpy 0.100518 Eh
Thermal correction to Gibbs Free Energy 0.058487 Eh
Sum of electronic and zero-point Energies -535.280880 Eh
Sum of electronic and thermal Energies -535.273024 Eh
Sum of electronic and thermal Enthalpies -535.272080 Eh
Sum of electronic and thermal Free Energies -535.314111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2721 0.0000 0.0165 3.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9872 -49.8599 -56.8410 0.0000 0.0427 0.0009

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