GENERAL INFO

Title: 000182545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1409.11633738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0724 -0.5526 -4.9653 5.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6937 -191.6692 -186.6655 3.2667 -0.7646 1.3229

JOB |

Energies

Energy Value Units
SCF Done: -1409.11629106 Eh
Zero-point correction 0.477422 Eh
Thermal correction to Energy 0.505988 Eh
Thermal correction to Enthalpy 0.506932 Eh
Thermal correction to Gibbs Free Energy 0.415223 Eh
Sum of electronic and zero-point Energies -1408.638869 Eh
Sum of electronic and thermal Energies -1408.610303 Eh
Sum of electronic and thermal Enthalpies -1408.609359 Eh
Sum of electronic and thermal Free Energies -1408.701068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5965 -4.8495 -0.2012 5.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5674 -186.4794 -191.9314 -0.1381 -3.0021 1.3334

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