GENERAL INFO

Title: 000283959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177882
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: -876.893029404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8775 -1.3438 0.6606 5.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8313 -112.6009 -120.3812 12.7343 -7.9405 -0.0743

JOB |

Energies

Energy Value Units
SCF Done: -876.893000123 Eh
Zero-point correction 0.261861 Eh
Thermal correction to Energy 0.279524 Eh
Thermal correction to Enthalpy 0.280468 Eh
Thermal correction to Gibbs Free Energy 0.213354 Eh
Sum of electronic and zero-point Energies -876.631140 Eh
Sum of electronic and thermal Energies -876.613476 Eh
Sum of electronic and thermal Enthalpies -876.612532 Eh
Sum of electronic and thermal Free Energies -876.679646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8752 1.5011 -0.0865 5.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0851 -113.1399 -120.0087 -14.5740 1.5407 3.0056

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