GENERAL INFO

Title: 000242832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO2
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: -613.959515663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 -0.3467 0.0013 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7895 -72.1754 -68.6830 13.8998 -0.0039 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -613.959522465 Eh
Zero-point correction 0.147431 Eh
Thermal correction to Energy 0.158618 Eh
Thermal correction to Enthalpy 0.159562 Eh
Thermal correction to Gibbs Free Energy 0.109066 Eh
Sum of electronic and zero-point Energies -613.812091 Eh
Sum of electronic and thermal Energies -613.800904 Eh
Sum of electronic and thermal Enthalpies -613.799960 Eh
Sum of electronic and thermal Free Energies -613.850457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8136 -0.3950 -0.0013 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3255 -72.4737 -68.6831 -13.6414 -0.0042 -0.0033

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