GENERAL INFO

Title: 000242209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.652355379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2001 2.4283 0.0029 5.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8817 -109.7553 -110.0686 -0.3261 0.0159 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -875.652357041 Eh
Zero-point correction 0.240389 Eh
Thermal correction to Energy 0.255680 Eh
Thermal correction to Enthalpy 0.256624 Eh
Thermal correction to Gibbs Free Energy 0.197114 Eh
Sum of electronic and zero-point Energies -875.411968 Eh
Sum of electronic and thermal Energies -875.396677 Eh
Sum of electronic and thermal Enthalpies -875.395733 Eh
Sum of electronic and thermal Free Energies -875.455243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1900 2.4499 -0.0020 5.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9675 -109.9084 -110.0685 0.2528 0.0155 -0.0049

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