GENERAL INFO

Title: 000145486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 2 O 2
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: -695.882802177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6740 -0.9024 0.0024 1.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8919 -71.6921 -75.1551 13.3584 0.0103 0.0735

JOB |

Energies

Energy Value Units
SCF Done: -695.882802974 Eh
Zero-point correction 0.128599 Eh
Thermal correction to Energy 0.140015 Eh
Thermal correction to Enthalpy 0.140959 Eh
Thermal correction to Gibbs Free Energy 0.090002 Eh
Sum of electronic and zero-point Energies -695.754204 Eh
Sum of electronic and thermal Energies -695.742788 Eh
Sum of electronic and thermal Enthalpies -695.741844 Eh
Sum of electronic and thermal Free Energies -695.792801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6723 -0.9037 0.0004 1.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8452 -71.6743 -75.1555 13.3561 0.0076 -0.0050

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