GENERAL INFO

Title: 000238697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145293
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: -876.834427468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5789 -0.0043 -0.0010 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1674 -123.6899 -108.7122 -0.0156 -0.0118 -11.7557

JOB |

Energies

Energy Value Units
SCF Done: -876.834408670 Eh
Zero-point correction 0.264052 Eh
Thermal correction to Energy 0.279842 Eh
Thermal correction to Enthalpy 0.280786 Eh
Thermal correction to Gibbs Free Energy 0.221748 Eh
Sum of electronic and zero-point Energies -876.570357 Eh
Sum of electronic and thermal Energies -876.554567 Eh
Sum of electronic and thermal Enthalpies -876.553623 Eh
Sum of electronic and thermal Free Energies -876.612660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5791 0.0010 -0.0012 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7110 -122.2702 -110.1343 -0.0005 -0.0033 12.5483

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