GENERAL INFO

Title: 000231619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.751430564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3471 -0.6306 1.9385 3.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7179 -99.9903 -102.2559 -5.7588 5.1714 -3.1576

JOB |

Energies

Energy Value Units
SCF Done: -801.751389363 Eh
Zero-point correction 0.258527 Eh
Thermal correction to Energy 0.275389 Eh
Thermal correction to Enthalpy 0.276333 Eh
Thermal correction to Gibbs Free Energy 0.209756 Eh
Sum of electronic and zero-point Energies -801.492863 Eh
Sum of electronic and thermal Energies -801.476001 Eh
Sum of electronic and thermal Enthalpies -801.475057 Eh
Sum of electronic and thermal Free Energies -801.541633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8188 -1.6414 -2.1735 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1662 -99.5028 -102.2765 -4.8678 1.1624 3.9281

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