GENERAL INFO

Title: 000289354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183479
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: -1333.25293999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 7.1626 0.1967 7.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4142 -140.1989 -159.4988 -0.0091 1.1850 0.4561

JOB |

Energies

Energy Value Units
SCF Done: -1333.25294683 Eh
Zero-point correction 0.368150 Eh
Thermal correction to Energy 0.395584 Eh
Thermal correction to Enthalpy 0.396528 Eh
Thermal correction to Gibbs Free Energy 0.303414 Eh
Sum of electronic and zero-point Energies -1332.884796 Eh
Sum of electronic and thermal Energies -1332.857363 Eh
Sum of electronic and thermal Enthalpies -1332.856419 Eh
Sum of electronic and thermal Free Energies -1332.949533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 7.1653 0.0068 7.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4600 -140.3867 -159.4634 -0.0120 1.6835 0.0331

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