GENERAL INFO

Title: 000251712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N6O3
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: -1557.39402975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1585 0.0240 -2.5794 10.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6124 -184.2980 -211.5017 52.5108 1.8955 6.1657

JOB |

Energies

Energy Value Units
SCF Done: -1557.39402622 Eh
Zero-point correction 0.459939 Eh
Thermal correction to Energy 0.490072 Eh
Thermal correction to Enthalpy 0.491016 Eh
Thermal correction to Gibbs Free Energy 0.394430 Eh
Sum of electronic and zero-point Energies -1556.934087 Eh
Sum of electronic and thermal Energies -1556.903955 Eh
Sum of electronic and thermal Enthalpies -1556.903010 Eh
Sum of electronic and thermal Free Energies -1556.999596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1194 0.0750 2.7283 10.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5652 -183.3858 -210.5776 -52.8778 -1.5017 -5.0914

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