GENERAL INFO

Title: 000262458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O6
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: -1520.02917933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1581 0.5605 0.8886 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1853 -176.9195 -176.5679 2.2271 -4.2109 -6.5494

JOB |

Energies

Energy Value Units
SCF Done: -1520.02912797 Eh
Zero-point correction 0.415728 Eh
Thermal correction to Energy 0.445218 Eh
Thermal correction to Enthalpy 0.446163 Eh
Thermal correction to Gibbs Free Energy 0.349150 Eh
Sum of electronic and zero-point Energies -1519.613400 Eh
Sum of electronic and thermal Energies -1519.583910 Eh
Sum of electronic and thermal Enthalpies -1519.582965 Eh
Sum of electronic and thermal Free Energies -1519.679978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4996 -2.8576 -0.8161 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9259 -190.4918 -176.2107 6.0657 4.9420 5.9691

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