GENERAL INFO

Title: 000255648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9FN2O
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: -594.125554586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0966 1.5697 -0.0168 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9984 -71.3046 -73.5613 -13.0497 0.0333 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -594.125547259 Eh
Zero-point correction 0.160119 Eh
Thermal correction to Energy 0.171072 Eh
Thermal correction to Enthalpy 0.172016 Eh
Thermal correction to Gibbs Free Energy 0.123427 Eh
Sum of electronic and zero-point Energies -593.965429 Eh
Sum of electronic and thermal Energies -593.954475 Eh
Sum of electronic and thermal Enthalpies -593.953531 Eh
Sum of electronic and thermal Free Energies -594.002121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0344 1.6866 0.0203 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7359 -72.3146 -73.5607 12.0471 -0.0395 -0.0156

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