GENERAL INFO

Title: 000271870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O6
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: -1177.34891463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8206 2.3999 0.8400 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5338 -135.1714 -153.9083 5.0249 6.2709 13.6837

JOB |

Energies

Energy Value Units
SCF Done: -1177.34885200 Eh
Zero-point correction 0.276702 Eh
Thermal correction to Energy 0.297895 Eh
Thermal correction to Enthalpy 0.298839 Eh
Thermal correction to Gibbs Free Energy 0.222240 Eh
Sum of electronic and zero-point Energies -1177.072150 Eh
Sum of electronic and thermal Energies -1177.050957 Eh
Sum of electronic and thermal Enthalpies -1177.050013 Eh
Sum of electronic and thermal Free Energies -1177.126612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0803 -1.4701 -1.3148 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7704 -153.2571 -135.2760 3.7992 3.1880 15.3683

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