GENERAL INFO

Title: 000281556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175858
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: -1217.79842307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5709 -0.9565 -4.0895 7.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0499 -150.8629 -147.4678 1.5403 -6.9841 -3.0744

JOB |

Energies

Energy Value Units
SCF Done: -1217.79841079 Eh
Zero-point correction 0.316337 Eh
Thermal correction to Energy 0.339306 Eh
Thermal correction to Enthalpy 0.340250 Eh
Thermal correction to Gibbs Free Energy 0.261462 Eh
Sum of electronic and zero-point Energies -1217.482074 Eh
Sum of electronic and thermal Energies -1217.459105 Eh
Sum of electronic and thermal Enthalpies -1217.458161 Eh
Sum of electronic and thermal Free Energies -1217.536948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6479 -0.8003 3.9975 7.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9147 -150.9269 -147.6555 -1.6084 -6.7106 2.9058

Report data Creative Commons License
This HTML file Creative Commons License