GENERAL INFO

Title: 000271076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O2
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: -1219.39386468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9329 0.0015 -0.0001 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6776 -149.0186 -153.7727 -0.0041 -0.0013 1.1835

JOB |

Energies

Energy Value Units
SCF Done: -1219.39394584 Eh
Zero-point correction 0.396257 Eh
Thermal correction to Energy 0.421659 Eh
Thermal correction to Enthalpy 0.422603 Eh
Thermal correction to Gibbs Free Energy 0.337849 Eh
Sum of electronic and zero-point Energies -1218.997689 Eh
Sum of electronic and thermal Energies -1218.972287 Eh
Sum of electronic and thermal Enthalpies -1218.971343 Eh
Sum of electronic and thermal Free Energies -1219.056096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 5.9322 -0.0005 5.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8745 -179.1780 -152.9157 0.0058 -2.1769 0.0008

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