GENERAL INFO

Title: 000239525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.865933998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 3.8702 -0.2020 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6856 -102.8948 -125.9704 4.1326 -0.3950 -1.4313

JOB |

Energies

Energy Value Units
SCF Done: -839.865915363 Eh
Zero-point correction 0.267319 Eh
Thermal correction to Energy 0.282651 Eh
Thermal correction to Enthalpy 0.283596 Eh
Thermal correction to Gibbs Free Energy 0.223615 Eh
Sum of electronic and zero-point Energies -839.598596 Eh
Sum of electronic and thermal Energies -839.583264 Eh
Sum of electronic and thermal Enthalpies -839.582320 Eh
Sum of electronic and thermal Free Energies -839.642300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8530 -3.8698 -0.0179 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6529 -102.7220 -126.0587 -3.9605 -0.0050 -0.0340

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