GENERAL INFO

Title: 000233044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135680
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: -875.712322150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6289 0.1050 -0.7997 1.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1969 -99.4645 -117.4862 -0.6139 -5.7676 1.7561

JOB |

Energies

Energy Value Units
SCF Done: -875.712234754 Eh
Zero-point correction 0.241082 Eh
Thermal correction to Energy 0.257481 Eh
Thermal correction to Enthalpy 0.258426 Eh
Thermal correction to Gibbs Free Energy 0.195552 Eh
Sum of electronic and zero-point Energies -875.471152 Eh
Sum of electronic and thermal Energies -875.454753 Eh
Sum of electronic and thermal Enthalpies -875.453809 Eh
Sum of electronic and thermal Free Energies -875.516683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -0.0123 -0.9318 1.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4960 -99.2430 -115.6034 -0.2816 -3.7585 -0.0353

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