GENERAL INFO

Title: 000154114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 8
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: -1287.75913721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.2639 0.0010 5.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3321 -172.7688 -183.8163 0.0044 1.6478 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1287.75913562 Eh
Zero-point correction 0.408115 Eh
Thermal correction to Energy 0.432356 Eh
Thermal correction to Enthalpy 0.433300 Eh
Thermal correction to Gibbs Free Energy 0.351182 Eh
Sum of electronic and zero-point Energies -1287.351021 Eh
Sum of electronic and thermal Energies -1287.326780 Eh
Sum of electronic and thermal Enthalpies -1287.325836 Eh
Sum of electronic and thermal Free Energies -1287.407954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.2639 -0.0012 5.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3107 -172.0673 -183.8379 0.0000 -0.4408 0.0020

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