GENERAL INFO

Title: 000283491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O6
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: -1292.91397510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8864 -2.6046 -3.7560 9.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4949 -171.7667 -158.4211 1.3250 -25.2956 0.4422

JOB |

Energies

Energy Value Units
SCF Done: -1292.91394914 Eh
Zero-point correction 0.319918 Eh
Thermal correction to Energy 0.342531 Eh
Thermal correction to Enthalpy 0.343475 Eh
Thermal correction to Gibbs Free Energy 0.264879 Eh
Sum of electronic and zero-point Energies -1292.594031 Eh
Sum of electronic and thermal Energies -1292.571418 Eh
Sum of electronic and thermal Enthalpies -1292.570474 Eh
Sum of electronic and thermal Free Energies -1292.649070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7099 2.8562 -3.9341 9.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2863 -171.8077 -159.1971 3.6594 24.3184 1.2317

Report data Creative Commons License
This HTML file Creative Commons License