GENERAL INFO

Title: 000039726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -810.027002743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0620 0.0000 0.0001 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9205 -83.8899 -92.9474 -0.0002 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -810.027002747 Eh
Zero-point correction 0.147047 Eh
Thermal correction to Energy 0.158964 Eh
Thermal correction to Enthalpy 0.159908 Eh
Thermal correction to Gibbs Free Energy 0.108598 Eh
Sum of electronic and zero-point Energies -809.879956 Eh
Sum of electronic and thermal Energies -809.868039 Eh
Sum of electronic and thermal Enthalpies -809.867095 Eh
Sum of electronic and thermal Free Energies -809.918404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0620 0.0000 0.0001 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1224 -83.8899 -92.9474 -0.0002 -0.0010 0.0003

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