GENERAL INFO

Title: 000259310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160312
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: -801.827583973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2293 -0.9302 2.0144 2.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5667 -101.8509 -118.9571 -6.8162 8.3831 3.6452

JOB |

Energies

Energy Value Units
SCF Done: -801.827501384 Eh
Zero-point correction 0.261896 Eh
Thermal correction to Energy 0.277523 Eh
Thermal correction to Enthalpy 0.278467 Eh
Thermal correction to Gibbs Free Energy 0.219058 Eh
Sum of electronic and zero-point Energies -801.565606 Eh
Sum of electronic and thermal Energies -801.549978 Eh
Sum of electronic and thermal Enthalpies -801.549034 Eh
Sum of electronic and thermal Free Energies -801.608443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 1.0070 -1.9887 2.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5973 -98.1346 -119.5889 8.8242 -7.5956 2.3032

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