GENERAL INFO

Title: 000288555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.746626405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6692 1.2568 -0.5254 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7689 -114.6537 -122.5676 -3.1917 2.1967 2.6477

JOB |

Energies

Energy Value Units
SCF Done: -875.746616672 Eh
Zero-point correction 0.242451 Eh
Thermal correction to Energy 0.258433 Eh
Thermal correction to Enthalpy 0.259377 Eh
Thermal correction to Gibbs Free Energy 0.196909 Eh
Sum of electronic and zero-point Energies -875.504166 Eh
Sum of electronic and thermal Energies -875.488183 Eh
Sum of electronic and thermal Enthalpies -875.487239 Eh
Sum of electronic and thermal Free Energies -875.549707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6558 -1.3804 0.2123 3.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6774 -116.2013 -120.9707 3.2282 -1.3053 4.0139

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