GENERAL INFO

Title: 000072725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45705
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: -721.106419550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 2.1109 0.0003 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9739 -86.8012 -95.9222 -17.8375 -0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -721.106420977 Eh
Zero-point correction 0.174513 Eh
Thermal correction to Energy 0.186314 Eh
Thermal correction to Enthalpy 0.187258 Eh
Thermal correction to Gibbs Free Energy 0.136862 Eh
Sum of electronic and zero-point Energies -720.931908 Eh
Sum of electronic and thermal Energies -720.920107 Eh
Sum of electronic and thermal Enthalpies -720.919163 Eh
Sum of electronic and thermal Free Energies -720.969559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0733 2.1249 0.0003 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4406 -87.0990 -95.9222 -17.6473 -0.0013 -0.0011

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