GENERAL INFO

Title: 000151524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99350
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: -721.056905230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4558 6.6723 0.0003 7.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7709 -85.0835 -95.9962 -8.2050 0.0026 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -721.056917456 Eh
Zero-point correction 0.175428 Eh
Thermal correction to Energy 0.187062 Eh
Thermal correction to Enthalpy 0.188006 Eh
Thermal correction to Gibbs Free Energy 0.136441 Eh
Sum of electronic and zero-point Energies -720.881490 Eh
Sum of electronic and thermal Energies -720.869856 Eh
Sum of electronic and thermal Enthalpies -720.868912 Eh
Sum of electronic and thermal Free Energies -720.920477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9481 6.4698 0.0003 7.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6958 -83.1819 -95.9966 -7.7232 0.0025 0.0005

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