GENERAL INFO

Title: 000270530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172808
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: -1182.97563551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9418 -5.2046 1.9272 6.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3838 -148.1512 -152.4766 0.0628 -6.0655 -17.6634

JOB |

Energies

Energy Value Units
SCF Done: -1182.97557220 Eh
Zero-point correction 0.361540 Eh
Thermal correction to Energy 0.385095 Eh
Thermal correction to Enthalpy 0.386040 Eh
Thermal correction to Gibbs Free Energy 0.307691 Eh
Sum of electronic and zero-point Energies -1182.614032 Eh
Sum of electronic and thermal Energies -1182.590477 Eh
Sum of electronic and thermal Enthalpies -1182.589533 Eh
Sum of electronic and thermal Free Energies -1182.667881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2637 5.0260 1.8830 6.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9342 -149.7500 -151.6625 0.2044 5.3116 18.0148

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