GENERAL INFO

Title: 000291054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.793449839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2726 -6.8936 -2.8289 7.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0282 -112.5751 -114.8780 12.8628 1.2992 -3.8224

JOB |

Energies

Energy Value Units
SCF Done: -801.793423920 Eh
Zero-point correction 0.261116 Eh
Thermal correction to Energy 0.276594 Eh
Thermal correction to Enthalpy 0.277538 Eh
Thermal correction to Gibbs Free Energy 0.214954 Eh
Sum of electronic and zero-point Energies -801.532308 Eh
Sum of electronic and thermal Energies -801.516830 Eh
Sum of electronic and thermal Enthalpies -801.515885 Eh
Sum of electronic and thermal Free Energies -801.578470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2018 -7.3602 -1.1782 7.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6931 -114.8836 -112.9244 12.8954 -1.4109 -3.1845

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