GENERAL INFO

Title: 000281827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191769
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: -1520.05425470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9470 -6.1565 3.0956 6.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9888 -183.7111 -176.3702 -21.1482 13.9047 -15.4940

JOB |

Energies

Energy Value Units
SCF Done: -1520.05417732 Eh
Zero-point correction 0.415378 Eh
Thermal correction to Energy 0.445174 Eh
Thermal correction to Enthalpy 0.446118 Eh
Thermal correction to Gibbs Free Energy 0.352422 Eh
Sum of electronic and zero-point Energies -1519.638799 Eh
Sum of electronic and thermal Energies -1519.609003 Eh
Sum of electronic and thermal Enthalpies -1519.608059 Eh
Sum of electronic and thermal Free Energies -1519.701755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2893 5.6143 4.0950 6.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0377 -194.1242 -175.3584 -12.6138 -16.9451 8.5135

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