GENERAL INFO

Title: 000269949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FNO2
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: -574.672223657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9317 -0.5905 -0.5758 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5731 -63.7926 -64.3681 -3.0286 -0.8982 1.4080

JOB |

Energies

Energy Value Units
SCF Done: -574.672265806 Eh
Zero-point correction 0.119740 Eh
Thermal correction to Energy 0.129229 Eh
Thermal correction to Enthalpy 0.130173 Eh
Thermal correction to Gibbs Free Energy 0.084783 Eh
Sum of electronic and zero-point Energies -574.552526 Eh
Sum of electronic and thermal Energies -574.543037 Eh
Sum of electronic and thermal Enthalpies -574.542092 Eh
Sum of electronic and thermal Free Energies -574.587482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 0.9827 -0.0044 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0735 -62.5196 -65.5681 1.9281 -0.0085 -0.0155

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