GENERAL INFO

Title: 000016450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -666.938864879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3600 3.4245 -0.0008 5.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8884 -87.2780 -81.4526 13.4489 -0.0008 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -666.938865050 Eh
Zero-point correction 0.179218 Eh
Thermal correction to Energy 0.190249 Eh
Thermal correction to Enthalpy 0.191194 Eh
Thermal correction to Gibbs Free Energy 0.141183 Eh
Sum of electronic and zero-point Energies -666.759647 Eh
Sum of electronic and thermal Energies -666.748616 Eh
Sum of electronic and thermal Enthalpies -666.747671 Eh
Sum of electronic and thermal Free Energies -666.797682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3583 3.4267 -0.0027 5.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2963 -87.1210 -81.4527 -13.1169 0.0135 0.0187

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