GENERAL INFO

Title: 000211790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N4
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: -1070.29779652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4942 -1.9587 0.5834 3.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8078 -137.8113 -160.5725 -5.6854 2.4430 0.2575

JOB |

Energies

Energy Value Units
SCF Done: -1070.29775801 Eh
Zero-point correction 0.415487 Eh
Thermal correction to Energy 0.436416 Eh
Thermal correction to Enthalpy 0.437360 Eh
Thermal correction to Gibbs Free Energy 0.363847 Eh
Sum of electronic and zero-point Energies -1069.882271 Eh
Sum of electronic and thermal Energies -1069.861342 Eh
Sum of electronic and thermal Enthalpies -1069.860398 Eh
Sum of electronic and thermal Free Energies -1069.933911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4335 1.9197 0.8877 3.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5684 -138.2680 -160.3896 -5.7970 -2.7468 2.4373

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