GENERAL INFO

Title: 000280061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O6
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: -1333.24502215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0212 0.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5039 -166.5159 -152.5782 1.8208 0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1333.24503206 Eh
Zero-point correction 0.362628 Eh
Thermal correction to Energy 0.387933 Eh
Thermal correction to Enthalpy 0.388877 Eh
Thermal correction to Gibbs Free Energy 0.303887 Eh
Sum of electronic and zero-point Energies -1332.882404 Eh
Sum of electronic and thermal Energies -1332.857099 Eh
Sum of electronic and thermal Enthalpies -1332.856155 Eh
Sum of electronic and thermal Free Energies -1332.941145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0212 0.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4060 -166.6167 -152.5782 -1.4821 0.0002 0.0006

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