GENERAL INFO

Title: 000268302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O
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: -954.021809610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1730 -3.4737 -0.5719 4.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2522 -138.3291 -132.6903 22.1939 10.9798 6.3742

JOB |

Energies

Energy Value Units
SCF Done: -954.021773830 Eh
Zero-point correction 0.284148 Eh
Thermal correction to Energy 0.301679 Eh
Thermal correction to Enthalpy 0.302623 Eh
Thermal correction to Gibbs Free Energy 0.236996 Eh
Sum of electronic and zero-point Energies -953.737626 Eh
Sum of electronic and thermal Energies -953.720095 Eh
Sum of electronic and thermal Enthalpies -953.719150 Eh
Sum of electronic and thermal Free Energies -953.784778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1833 3.3078 1.1753 4.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0895 -131.2821 -139.6045 24.5695 1.4615 -5.9417

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