GENERAL INFO

Title: 000055768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 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: -1179.63055060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -3.9034 0.0023 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9473 -145.0063 -172.3420 -0.0293 -39.6133 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1179.63056553 Eh
Zero-point correction 0.421766 Eh
Thermal correction to Energy 0.447654 Eh
Thermal correction to Enthalpy 0.448598 Eh
Thermal correction to Gibbs Free Energy 0.366138 Eh
Sum of electronic and zero-point Energies -1179.208800 Eh
Sum of electronic and thermal Energies -1179.182911 Eh
Sum of electronic and thermal Enthalpies -1179.181967 Eh
Sum of electronic and thermal Free Energies -1179.264428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 3.9035 0.0032 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5227 -145.7087 -173.7664 -0.0366 40.4884 0.0104

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