GENERAL INFO

Title: 000242819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4FNO2
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: -535.463566826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0167 0.9218 0.0002 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4432 -55.5578 -56.5373 -12.6552 -0.0022 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -535.463565275 Eh
Zero-point correction 0.092137 Eh
Thermal correction to Energy 0.100209 Eh
Thermal correction to Enthalpy 0.101153 Eh
Thermal correction to Gibbs Free Energy 0.058633 Eh
Sum of electronic and zero-point Energies -535.371428 Eh
Sum of electronic and thermal Energies -535.363357 Eh
Sum of electronic and thermal Enthalpies -535.362412 Eh
Sum of electronic and thermal Free Energies -535.404932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 0.9756 0.0002 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8412 -56.2218 -56.5373 -12.7682 -0.0024 -0.0005

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