GENERAL INFO

Title: 000006780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -687.869909555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4308 -101.6699 -94.5615 0.0000 -0.0002 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -687.869909554 Eh
Zero-point correction 0.176716 Eh
Thermal correction to Energy 0.188048 Eh
Thermal correction to Enthalpy 0.188992 Eh
Thermal correction to Gibbs Free Energy 0.139175 Eh
Sum of electronic and zero-point Energies -687.693193 Eh
Sum of electronic and thermal Energies -687.681862 Eh
Sum of electronic and thermal Enthalpies -687.680918 Eh
Sum of electronic and thermal Free Energies -687.730734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4307 -101.6698 -94.5615 0.0000 0.0002 -0.0014

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