GENERAL INFO

Title: 000226027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134170
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: -535.457903997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7734 -2.8967 -0.0007 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2930 -55.9133 -56.6059 -13.2954 -0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -535.457903208 Eh
Zero-point correction 0.091874 Eh
Thermal correction to Energy 0.099952 Eh
Thermal correction to Enthalpy 0.100896 Eh
Thermal correction to Gibbs Free Energy 0.058248 Eh
Sum of electronic and zero-point Energies -535.366029 Eh
Sum of electronic and thermal Energies -535.357951 Eh
Sum of electronic and thermal Enthalpies -535.357007 Eh
Sum of electronic and thermal Free Energies -535.399655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8053 2.8880 0.0007 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9825 -55.9147 -56.6058 13.3246 0.0008 -0.0008

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