GENERAL INFO

Title: 000222113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130163
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: -876.965411659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5191 -2.5321 -1.2872 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0644 -110.5135 -117.4936 0.9529 -0.1486 4.9526

JOB |

Energies

Energy Value Units
SCF Done: -876.965366234 Eh
Zero-point correction 0.264496 Eh
Thermal correction to Energy 0.281714 Eh
Thermal correction to Enthalpy 0.282658 Eh
Thermal correction to Gibbs Free Energy 0.218961 Eh
Sum of electronic and zero-point Energies -876.700870 Eh
Sum of electronic and thermal Energies -876.683652 Eh
Sum of electronic and thermal Enthalpies -876.682708 Eh
Sum of electronic and thermal Free Energies -876.746405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7695 -2.1536 -1.6154 3.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4066 -111.4713 -116.1238 3.3832 -0.8757 5.5785

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