GENERAL INFO

Title: 000074794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 2 O 1
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: -582.678138788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6612 1.4327 -0.0005 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2728 -57.1838 -62.6577 13.4767 -0.0013 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -582.678148049 Eh
Zero-point correction 0.118258 Eh
Thermal correction to Energy 0.128035 Eh
Thermal correction to Enthalpy 0.128980 Eh
Thermal correction to Gibbs Free Energy 0.082206 Eh
Sum of electronic and zero-point Energies -582.559890 Eh
Sum of electronic and thermal Energies -582.550113 Eh
Sum of electronic and thermal Enthalpies -582.549169 Eh
Sum of electronic and thermal Free Energies -582.595942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6316 -1.4864 0.0005 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5406 -57.8309 -62.6580 -13.8050 0.0011 0.0006

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