GENERAL INFO

Title: 000246256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.517366263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8934 -5.9651 -2.2831 6.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8654 -114.2019 -117.5187 -8.7891 -0.3492 -1.9040

JOB |

Energies

Energy Value Units
SCF Done: -800.517424787 Eh
Zero-point correction 0.237116 Eh
Thermal correction to Energy 0.252325 Eh
Thermal correction to Enthalpy 0.253269 Eh
Thermal correction to Gibbs Free Energy 0.192190 Eh
Sum of electronic and zero-point Energies -800.280308 Eh
Sum of electronic and thermal Energies -800.265100 Eh
Sum of electronic and thermal Enthalpies -800.264156 Eh
Sum of electronic and thermal Free Energies -800.325235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0407 -6.3385 -0.1924 6.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0591 -115.0034 -116.1815 -9.0760 1.2479 -1.5910

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