GENERAL INFO

Title: 000007122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3062
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: -537.798280428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1348 2.8834 -0.0005 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7631 -70.8802 -80.0393 -11.0870 0.0039 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.798282102 Eh
Zero-point correction 0.181473 Eh
Thermal correction to Energy 0.192020 Eh
Thermal correction to Enthalpy 0.192964 Eh
Thermal correction to Gibbs Free Energy 0.144994 Eh
Sum of electronic and zero-point Energies -537.616809 Eh
Sum of electronic and thermal Energies -537.606262 Eh
Sum of electronic and thermal Enthalpies -537.605318 Eh
Sum of electronic and thermal Free Energies -537.653288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1091 2.9022 0.0005 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1906 -71.1345 -80.0393 10.8377 0.0043 -0.0004

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