GENERAL INFO

Title: 000271938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2
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: -992.249835686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0401 1.1618 6.3866 6.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2926 -132.5860 -131.8105 -4.5205 4.7507 -3.2605

JOB |

Energies

Energy Value Units
SCF Done: -992.249818784 Eh
Zero-point correction 0.302741 Eh
Thermal correction to Energy 0.322319 Eh
Thermal correction to Enthalpy 0.323263 Eh
Thermal correction to Gibbs Free Energy 0.252768 Eh
Sum of electronic and zero-point Energies -991.947078 Eh
Sum of electronic and thermal Energies -991.927500 Eh
Sum of electronic and thermal Enthalpies -991.926556 Eh
Sum of electronic and thermal Free Energies -991.997051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 6.0448 2.2704 6.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9953 -130.0101 -134.2432 -4.0654 3.6033 -3.2306

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