GENERAL INFO

Title: 000281559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O5
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: -1217.78996119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9837 -2.7802 2.2992 5.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1333 -142.5804 -145.4060 2.7432 16.9800 1.8278

JOB |

Energies

Energy Value Units
SCF Done: -1217.78994405 Eh
Zero-point correction 0.316637 Eh
Thermal correction to Energy 0.339615 Eh
Thermal correction to Enthalpy 0.340560 Eh
Thermal correction to Gibbs Free Energy 0.262373 Eh
Sum of electronic and zero-point Energies -1217.473307 Eh
Sum of electronic and thermal Energies -1217.450329 Eh
Sum of electronic and thermal Enthalpies -1217.449385 Eh
Sum of electronic and thermal Free Energies -1217.527571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8893 -2.9287 2.2764 5.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8883 -142.9449 -145.7422 3.9832 16.6349 1.3583

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