GENERAL INFO

Title: 000286872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185308
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: -1333.16100714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 3.0263 1.8194 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3624 -164.0863 -162.5342 5.7845 -4.9563 -9.6882

JOB |

Energies

Energy Value Units
SCF Done: -1333.16102550 Eh
Zero-point correction 0.366052 Eh
Thermal correction to Energy 0.393153 Eh
Thermal correction to Enthalpy 0.394097 Eh
Thermal correction to Gibbs Free Energy 0.305963 Eh
Sum of electronic and zero-point Energies -1332.794973 Eh
Sum of electronic and thermal Energies -1332.767873 Eh
Sum of electronic and thermal Enthalpies -1332.766929 Eh
Sum of electronic and thermal Free Energies -1332.855063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3026 -3.4248 0.5246 3.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1714 -173.6094 -153.8546 2.6138 6.6554 -0.6608

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