GENERAL INFO

Title: 000067770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40980
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: -582.679310621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 3.9930 -0.0003 4.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8637 -58.2395 -62.7103 9.5981 -0.0015 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -582.679324816 Eh
Zero-point correction 0.118430 Eh
Thermal correction to Energy 0.128167 Eh
Thermal correction to Enthalpy 0.129111 Eh
Thermal correction to Gibbs Free Energy 0.082538 Eh
Sum of electronic and zero-point Energies -582.560895 Eh
Sum of electronic and thermal Energies -582.551158 Eh
Sum of electronic and thermal Enthalpies -582.550214 Eh
Sum of electronic and thermal Free Energies -582.596787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1298 -4.0325 0.0003 4.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1593 -58.8430 -62.7105 -9.9215 0.0014 0.0013

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