GENERAL INFO

Title: 000102592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 1
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: -537.751345300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3757 -2.6903 1.7586 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5618 -78.9852 -75.5364 0.9269 3.1042 -0.3867

JOB |

Energies

Energy Value Units
SCF Done: -537.751376935 Eh
Zero-point correction 0.180286 Eh
Thermal correction to Energy 0.190866 Eh
Thermal correction to Enthalpy 0.191810 Eh
Thermal correction to Gibbs Free Energy 0.143238 Eh
Sum of electronic and zero-point Energies -537.571091 Eh
Sum of electronic and thermal Energies -537.560511 Eh
Sum of electronic and thermal Enthalpies -537.559567 Eh
Sum of electronic and thermal Free Energies -537.608139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5639 -3.1742 -0.2790 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2823 -77.2178 -77.5019 0.0276 2.3574 -1.9139

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