GENERAL INFO

Title: 000289179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O2
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: -991.106747292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1937 3.4999 0.4378 5.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5402 -115.7358 -139.4927 -1.4373 -1.0514 1.5507

JOB |

Energies

Energy Value Units
SCF Done: -991.106747608 Eh
Zero-point correction 0.281986 Eh
Thermal correction to Energy 0.300342 Eh
Thermal correction to Enthalpy 0.301286 Eh
Thermal correction to Gibbs Free Energy 0.231893 Eh
Sum of electronic and zero-point Energies -990.824761 Eh
Sum of electronic and thermal Energies -990.806406 Eh
Sum of electronic and thermal Enthalpies -990.805461 Eh
Sum of electronic and thermal Free Energies -990.874854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1884 -3.5000 -0.4846 5.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5417 -115.6224 -139.5632 1.5246 -0.5083 0.8249

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