GENERAL INFO

Title: 000288673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O6
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: -1140.48042491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8028 0.6858 1.0661 5.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1937 -141.9805 -147.6565 -3.2755 -1.6060 15.0610

JOB |

Energies

Energy Value Units
SCF Done: -1140.48038882 Eh
Zero-point correction 0.297051 Eh
Thermal correction to Energy 0.316182 Eh
Thermal correction to Enthalpy 0.317126 Eh
Thermal correction to Gibbs Free Energy 0.247241 Eh
Sum of electronic and zero-point Energies -1140.183338 Eh
Sum of electronic and thermal Energies -1140.164207 Eh
Sum of electronic and thermal Enthalpies -1140.163263 Eh
Sum of electronic and thermal Free Energies -1140.233148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8142 0.8092 -0.9073 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6621 -159.9804 -129.4488 0.9721 3.3686 -2.0341

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