GENERAL INFO

Title: 000022658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -722.233345289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9939 1.7113 0.0020 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1300 -81.8911 -92.5748 -3.8150 -0.0053 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -722.233345994 Eh
Zero-point correction 0.195453 Eh
Thermal correction to Energy 0.208065 Eh
Thermal correction to Enthalpy 0.209009 Eh
Thermal correction to Gibbs Free Energy 0.155834 Eh
Sum of electronic and zero-point Energies -722.037893 Eh
Sum of electronic and thermal Energies -722.025281 Eh
Sum of electronic and thermal Enthalpies -722.024337 Eh
Sum of electronic and thermal Free Energies -722.077512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0007 1.6912 -0.0045 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4761 -82.0390 -92.5748 -3.8889 0.0089 -0.0220

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