GENERAL INFO

Title: 000291650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4
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: -1183.06814550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4794 -3.5087 0.3213 4.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7233 -158.7734 -155.7034 37.2679 1.3062 -6.2605

JOB |

Energies

Energy Value Units
SCF Done: -1183.06815496 Eh
Zero-point correction 0.360381 Eh
Thermal correction to Energy 0.384938 Eh
Thermal correction to Enthalpy 0.385883 Eh
Thermal correction to Gibbs Free Energy 0.305253 Eh
Sum of electronic and zero-point Energies -1182.707774 Eh
Sum of electronic and thermal Energies -1182.683217 Eh
Sum of electronic and thermal Enthalpies -1182.682272 Eh
Sum of electronic and thermal Free Energies -1182.762902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 3.3441 0.5220 4.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3286 -163.3203 -154.5928 36.9750 2.1968 4.4109

Report data Creative Commons License
This HTML file Creative Commons License