GENERAL INFO

Title: 000165173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103935
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: -687.834366600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1274 0.4019 -0.0001 1.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5357 -79.2251 -97.3606 -7.3872 -0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -687.834366759 Eh
Zero-point correction 0.176922 Eh
Thermal correction to Energy 0.187556 Eh
Thermal correction to Enthalpy 0.188501 Eh
Thermal correction to Gibbs Free Energy 0.140550 Eh
Sum of electronic and zero-point Energies -687.657445 Eh
Sum of electronic and thermal Energies -687.646810 Eh
Sum of electronic and thermal Enthalpies -687.645866 Eh
Sum of electronic and thermal Free Energies -687.693817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1267 0.4039 0.0001 1.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5540 -79.1844 -97.3606 7.4096 -0.0004 -0.0008

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