GENERAL INFO

Title: 000006764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 2 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: -719.874826218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 10.3481 -0.0004 10.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6403 -97.3834 -91.0773 -0.0003 -0.0121 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -719.874826216 Eh
Zero-point correction 0.151418 Eh
Thermal correction to Energy 0.161980 Eh
Thermal correction to Enthalpy 0.162924 Eh
Thermal correction to Gibbs Free Energy 0.114610 Eh
Sum of electronic and zero-point Energies -719.723408 Eh
Sum of electronic and thermal Energies -719.712846 Eh
Sum of electronic and thermal Enthalpies -719.711902 Eh
Sum of electronic and thermal Free Energies -719.760217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -10.3481 0.0004 10.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6403 -97.1642 -91.0773 0.0000 0.0121 -0.0012

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