GENERAL INFO

Title: 000069733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.930558383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1972 2.2246 -0.3846 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5298 -72.2186 -85.4467 -14.1376 1.5718 0.5080

JOB |

Energies

Energy Value Units
SCF Done: -612.930553590 Eh
Zero-point correction 0.184536 Eh
Thermal correction to Energy 0.196438 Eh
Thermal correction to Enthalpy 0.197382 Eh
Thermal correction to Gibbs Free Energy 0.145923 Eh
Sum of electronic and zero-point Energies -612.746018 Eh
Sum of electronic and thermal Energies -612.734115 Eh
Sum of electronic and thermal Enthalpies -612.733171 Eh
Sum of electronic and thermal Free Energies -612.784630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1564 -2.2820 0.4785 4.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2808 -72.3762 -85.5399 13.7978 -1.2228 1.2882

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