GENERAL INFO

Title: 000227976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2
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: -760.258371333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 4.2278 0.6115 4.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5619 -88.3935 -102.3682 8.0431 2.1616 1.3521

JOB |

Energies

Energy Value Units
SCF Done: -760.258416156 Eh
Zero-point correction 0.200728 Eh
Thermal correction to Energy 0.214668 Eh
Thermal correction to Enthalpy 0.215612 Eh
Thermal correction to Gibbs Free Energy 0.157655 Eh
Sum of electronic and zero-point Energies -760.057689 Eh
Sum of electronic and thermal Energies -760.043748 Eh
Sum of electronic and thermal Enthalpies -760.042804 Eh
Sum of electronic and thermal Free Energies -760.100762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3297 4.2631 -0.0116 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4910 -87.9290 -102.4481 -7.5761 0.0395 0.0565

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