GENERAL INFO

Title: 000096730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -721.068548446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1499 2.6894 -0.0007 4.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8556 -81.9402 -95.8740 12.0287 -0.0032 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -721.068544611 Eh
Zero-point correction 0.175727 Eh
Thermal correction to Energy 0.187131 Eh
Thermal correction to Enthalpy 0.188075 Eh
Thermal correction to Gibbs Free Energy 0.138164 Eh
Sum of electronic and zero-point Energies -720.892817 Eh
Sum of electronic and thermal Energies -720.881414 Eh
Sum of electronic and thermal Enthalpies -720.880469 Eh
Sum of electronic and thermal Free Energies -720.930381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1867 2.6318 -0.0007 4.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7063 -81.4040 -95.8740 11.5028 -0.0028 0.0032

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