GENERAL INFO

Title: 000279426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.943998945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -0.0081 2.5494 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7100 -95.7321 -122.9793 0.0117 -3.8726 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -876.944003877 Eh
Zero-point correction 0.263918 Eh
Thermal correction to Energy 0.280105 Eh
Thermal correction to Enthalpy 0.281050 Eh
Thermal correction to Gibbs Free Energy 0.219387 Eh
Sum of electronic and zero-point Energies -876.680086 Eh
Sum of electronic and thermal Energies -876.663898 Eh
Sum of electronic and thermal Enthalpies -876.662954 Eh
Sum of electronic and thermal Free Energies -876.724617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5202 0.0089 -2.5143 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6092 -95.7319 -123.1275 -0.0110 3.0492 0.0170

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