GENERAL INFO

Title: 000258466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O6
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: -1215.37452427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1701 0.3207 0.1115 6.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6014 -169.7397 -136.8138 -0.0706 0.7432 4.4413

JOB |

Energies

Energy Value Units
SCF Done: -1215.37447126 Eh
Zero-point correction 0.280139 Eh
Thermal correction to Energy 0.302524 Eh
Thermal correction to Enthalpy 0.303469 Eh
Thermal correction to Gibbs Free Energy 0.225253 Eh
Sum of electronic and zero-point Energies -1215.094332 Eh
Sum of electronic and thermal Energies -1215.071947 Eh
Sum of electronic and thermal Enthalpies -1215.071003 Eh
Sum of electronic and thermal Free Energies -1215.149219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1647 0.3398 0.2612 6.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5490 -167.1066 -139.5829 -0.5513 1.5413 -9.9897

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