GENERAL INFO

Title: 000006829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3327
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: -666.930443570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 4.7955 0.0003 4.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6055 -95.7941 -81.6572 6.1507 0.0015 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -666.930493579 Eh
Zero-point correction 0.178775 Eh
Thermal correction to Energy 0.189938 Eh
Thermal correction to Enthalpy 0.190882 Eh
Thermal correction to Gibbs Free Energy 0.139345 Eh
Sum of electronic and zero-point Energies -666.751719 Eh
Sum of electronic and thermal Energies -666.740556 Eh
Sum of electronic and thermal Enthalpies -666.739612 Eh
Sum of electronic and thermal Free Energies -666.791149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5306 -4.8411 0.0014 4.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5625 -94.2573 -81.6586 7.5171 -0.0037 0.0096

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