GENERAL INFO

Title: 000252367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5FN2O
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: -515.613465446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0256 0.0513 0.0791 1.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9161 -62.5895 -61.3484 9.6652 9.1773 -3.5177

JOB |

Energies

Energy Value Units
SCF Done: -515.613512493 Eh
Zero-point correction 0.105524 Eh
Thermal correction to Energy 0.113648 Eh
Thermal correction to Enthalpy 0.114592 Eh
Thermal correction to Gibbs Free Energy 0.072221 Eh
Sum of electronic and zero-point Energies -515.507989 Eh
Sum of electronic and thermal Energies -515.499865 Eh
Sum of electronic and thermal Enthalpies -515.498920 Eh
Sum of electronic and thermal Free Energies -515.541292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0021 -0.2390 0.0110 1.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8709 -61.3900 -58.4187 -15.5257 -0.0197 0.0163

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