GENERAL INFO

Title: 000237242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO
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: -538.826825957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 -5.5269 -0.0986 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5883 -62.8811 -66.2477 -9.3012 -0.1554 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -538.826832385 Eh
Zero-point correction 0.143728 Eh
Thermal correction to Energy 0.153875 Eh
Thermal correction to Enthalpy 0.154819 Eh
Thermal correction to Gibbs Free Energy 0.107690 Eh
Sum of electronic and zero-point Energies -538.683104 Eh
Sum of electronic and thermal Energies -538.672957 Eh
Sum of electronic and thermal Enthalpies -538.672013 Eh
Sum of electronic and thermal Free Energies -538.719142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3146 -5.5409 0.0005 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0078 -63.1243 -66.2468 -9.2273 0.0009 -0.0005

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