GENERAL INFO

Title: 000291620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181768
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: -1215.54138945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3866 3.2827 -1.7338 11.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5779 -122.6730 -144.9700 -4.9006 -0.3062 1.8238

JOB |

Energies

Energy Value Units
SCF Done: -1215.54139568 Eh
Zero-point correction 0.282948 Eh
Thermal correction to Energy 0.305846 Eh
Thermal correction to Enthalpy 0.306790 Eh
Thermal correction to Gibbs Free Energy 0.230208 Eh
Sum of electronic and zero-point Energies -1215.258447 Eh
Sum of electronic and thermal Energies -1215.235550 Eh
Sum of electronic and thermal Enthalpies -1215.234606 Eh
Sum of electronic and thermal Free Energies -1215.311188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0313 4.4761 0.9960 11.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2522 -122.4651 -144.2822 1.2500 0.5264 -4.0011

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