GENERAL INFO

Title: 000141794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73098
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: -722.263824695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7391 0.0000 0.0013 8.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4707 -79.1937 -94.5575 0.0000 -0.0021 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -722.263824696 Eh
Zero-point correction 0.195652 Eh
Thermal correction to Energy 0.209214 Eh
Thermal correction to Enthalpy 0.210159 Eh
Thermal correction to Gibbs Free Energy 0.155884 Eh
Sum of electronic and zero-point Energies -722.068173 Eh
Sum of electronic and thermal Energies -722.054610 Eh
Sum of electronic and thermal Enthalpies -722.053666 Eh
Sum of electronic and thermal Free Energies -722.107941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7391 0.0000 0.0013 8.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3178 -79.1937 -94.5575 -0.0001 -0.0032 0.0003

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