GENERAL INFO

Title: 000180098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 6
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: -1519.94987823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7291 -3.8640 -0.2267 9.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0313 -205.5098 -185.6155 2.3918 -3.7961 0.9004

JOB |

Energies

Energy Value Units
SCF Done: -1519.94984640 Eh
Zero-point correction 0.414427 Eh
Thermal correction to Energy 0.443149 Eh
Thermal correction to Enthalpy 0.444093 Eh
Thermal correction to Gibbs Free Energy 0.354633 Eh
Sum of electronic and zero-point Energies -1519.535419 Eh
Sum of electronic and thermal Energies -1519.506697 Eh
Sum of electronic and thermal Enthalpies -1519.505753 Eh
Sum of electronic and thermal Free Energies -1519.595213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1865 -6.2804 0.3017 9.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1693 -202.4020 -185.8662 13.4257 -2.4586 0.3880

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