GENERAL INFO

Title: 000240058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152762
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: -876.924807667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2144 -4.5642 0.2790 4.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6910 -110.8313 -117.1016 -10.2821 -1.9469 0.1782

JOB |

Energies

Energy Value Units
SCF Done: -876.924810675 Eh
Zero-point correction 0.265040 Eh
Thermal correction to Energy 0.281963 Eh
Thermal correction to Enthalpy 0.282907 Eh
Thermal correction to Gibbs Free Energy 0.217215 Eh
Sum of electronic and zero-point Energies -876.659771 Eh
Sum of electronic and thermal Energies -876.642848 Eh
Sum of electronic and thermal Enthalpies -876.641903 Eh
Sum of electronic and thermal Free Energies -876.707596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5972 4.2134 -1.4415 4.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3404 -113.3902 -116.2702 -6.9736 5.4202 -1.6701

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