GENERAL INFO

Title: 000292078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N6O2
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: -1403.61521060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0001 -0.0001 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9941 -190.6519 -191.4868 -104.8342 -30.5598 -6.4150

JOB |

Energies

Energy Value Units
SCF Done: -1403.61512504 Eh
Zero-point correction 0.388113 Eh
Thermal correction to Energy 0.417045 Eh
Thermal correction to Enthalpy 0.417989 Eh
Thermal correction to Gibbs Free Energy 0.325033 Eh
Sum of electronic and zero-point Energies -1403.227012 Eh
Sum of electronic and thermal Energies -1403.198080 Eh
Sum of electronic and thermal Enthalpies -1403.197136 Eh
Sum of electronic and thermal Free Energies -1403.290092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0001 0.0000 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4123 -197.7137 -188.0070 109.4020 -0.0994 0.0822

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