GENERAL INFO

Title: 000233286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO
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: -591.841310502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4782 -0.3595 0.0000 0.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8061 -71.1974 -85.2125 -0.6454 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -591.841309175 Eh
Zero-point correction 0.176145 Eh
Thermal correction to Energy 0.186478 Eh
Thermal correction to Enthalpy 0.187423 Eh
Thermal correction to Gibbs Free Energy 0.140477 Eh
Sum of electronic and zero-point Energies -591.665165 Eh
Sum of electronic and thermal Energies -591.654831 Eh
Sum of electronic and thermal Enthalpies -591.653887 Eh
Sum of electronic and thermal Free Energies -591.700832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 -0.3680 0.0000 0.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6936 -71.2390 -85.2126 -0.5443 -0.0001 -0.0001

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