GENERAL INFO

Title: 000284933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179549
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: -876.946495345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -1.8424 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2495 -126.5737 -109.9961 -8.1275 0.0004 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -876.946552067 Eh
Zero-point correction 0.266467 Eh
Thermal correction to Energy 0.282727 Eh
Thermal correction to Enthalpy 0.283672 Eh
Thermal correction to Gibbs Free Energy 0.220615 Eh
Sum of electronic and zero-point Energies -876.680085 Eh
Sum of electronic and thermal Energies -876.663825 Eh
Sum of electronic and thermal Enthalpies -876.662880 Eh
Sum of electronic and thermal Free Energies -876.725937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8424 -0.0001 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4719 -108.9695 -124.3494 -0.0008 -10.0928 0.0003

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