GENERAL INFO

Title: 000272266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171432
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: -1215.47072827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5332 -2.5769 3.1250 4.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9063 -159.0524 -139.5382 6.7438 -8.7728 0.6801

JOB |

Energies

Energy Value Units
SCF Done: -1215.47069694 Eh
Zero-point correction 0.285139 Eh
Thermal correction to Energy 0.306934 Eh
Thermal correction to Enthalpy 0.307878 Eh
Thermal correction to Gibbs Free Energy 0.229626 Eh
Sum of electronic and zero-point Energies -1215.185558 Eh
Sum of electronic and thermal Energies -1215.163763 Eh
Sum of electronic and thermal Enthalpies -1215.162819 Eh
Sum of electronic and thermal Free Energies -1215.241071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7465 -2.6199 2.9019 4.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2677 -158.9720 -137.5082 8.5924 -9.9103 -0.9466

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