GENERAL INFO

Title: 000251899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.665346108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 4.4415 1.4288 4.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8892 -95.3561 -109.3546 -16.4870 -4.6087 4.0984

JOB |

Energies

Energy Value Units
SCF Done: -763.665337546 Eh
Zero-point correction 0.252849 Eh
Thermal correction to Energy 0.268330 Eh
Thermal correction to Enthalpy 0.269274 Eh
Thermal correction to Gibbs Free Energy 0.208095 Eh
Sum of electronic and zero-point Energies -763.412489 Eh
Sum of electronic and thermal Energies -763.397007 Eh
Sum of electronic and thermal Enthalpies -763.396063 Eh
Sum of electronic and thermal Free Energies -763.457243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9985 -4.6648 0.0095 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6391 -95.0686 -110.4547 16.6178 0.0114 0.0385

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