GENERAL INFO

Title: 000278621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O8
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: -1443.01893255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.9856 -0.0012 3.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6651 -158.3882 -166.6868 0.0057 11.4933 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1443.01893913 Eh
Zero-point correction 0.326483 Eh
Thermal correction to Energy 0.351390 Eh
Thermal correction to Enthalpy 0.352334 Eh
Thermal correction to Gibbs Free Energy 0.263860 Eh
Sum of electronic and zero-point Energies -1442.692456 Eh
Sum of electronic and thermal Energies -1442.667549 Eh
Sum of electronic and thermal Enthalpies -1442.666605 Eh
Sum of electronic and thermal Free Energies -1442.755079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.9856 0.0002 3.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7951 -158.6637 -166.5564 -0.0028 -10.8808 -0.0006

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