GENERAL INFO

Title: 000123052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91619
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: -582.680534994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7282 0.9877 -0.0005 1.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1980 -58.0279 -62.5917 11.8754 -0.0015 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -582.680532679 Eh
Zero-point correction 0.118450 Eh
Thermal correction to Energy 0.128241 Eh
Thermal correction to Enthalpy 0.129186 Eh
Thermal correction to Gibbs Free Energy 0.082905 Eh
Sum of electronic and zero-point Energies -582.562083 Eh
Sum of electronic and thermal Energies -582.552291 Eh
Sum of electronic and thermal Enthalpies -582.551347 Eh
Sum of electronic and thermal Free Energies -582.597628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7452 0.9748 0.0005 1.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7478 -58.5419 -62.5917 -12.1690 -0.0015 -0.0013

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