GENERAL INFO

Title: 000242829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FO2
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: -558.687777780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9401 2.0143 0.1634 4.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6077 -57.6321 -64.5196 8.9375 -0.1135 -0.1181

JOB |

Energies

Energy Value Units
SCF Done: -558.687779305 Eh
Zero-point correction 0.130812 Eh
Thermal correction to Energy 0.140121 Eh
Thermal correction to Enthalpy 0.141065 Eh
Thermal correction to Gibbs Free Energy 0.095463 Eh
Sum of electronic and zero-point Energies -558.556967 Eh
Sum of electronic and thermal Energies -558.547659 Eh
Sum of electronic and thermal Enthalpies -558.546715 Eh
Sum of electronic and thermal Free Energies -558.592316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9993 -1.9006 0.0416 4.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8872 -57.2327 -64.5220 8.9019 0.2100 -0.0969

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