GENERAL INFO

Title: 000028854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 6
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: -1176.15523836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0689 2.1776 2.7217 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6073 -141.0516 -139.9605 10.6246 7.5518 -4.8440

JOB |

Energies

Energy Value Units
SCF Done: -1176.15521481 Eh
Zero-point correction 0.254633 Eh
Thermal correction to Energy 0.275738 Eh
Thermal correction to Enthalpy 0.276682 Eh
Thermal correction to Gibbs Free Energy 0.201655 Eh
Sum of electronic and zero-point Energies -1175.900581 Eh
Sum of electronic and thermal Energies -1175.879477 Eh
Sum of electronic and thermal Enthalpies -1175.878533 Eh
Sum of electronic and thermal Free Energies -1175.953559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4311 -0.8715 3.0059 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7753 -131.7720 -139.7371 11.9588 -8.8083 1.2853

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