GENERAL INFO

Title: 000286869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O6
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: -1331.97271764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8623 -3.6227 -5.1075 6.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1296 -154.7117 -161.9470 -5.5224 0.3666 -7.9108

JOB |

Energies

Energy Value Units
SCF Done: -1331.97267666 Eh
Zero-point correction 0.342279 Eh
Thermal correction to Energy 0.369215 Eh
Thermal correction to Enthalpy 0.370159 Eh
Thermal correction to Gibbs Free Energy 0.283054 Eh
Sum of electronic and zero-point Energies -1331.630398 Eh
Sum of electronic and thermal Energies -1331.603462 Eh
Sum of electronic and thermal Enthalpies -1331.602517 Eh
Sum of electronic and thermal Free Energies -1331.689623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5606 -2.5931 5.7897 6.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3444 -150.0817 -158.2612 -3.1477 5.5915 1.1790

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