GENERAL INFO

Title: Al-DFO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304945
Program: Gaussian 09 ES64L-G09RevD.01
Author: Alvarado-Huayhuaz, Jesus
Formula: C25H46AlN6O8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2153.36148297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.8288 -8.8645 15.7577 41.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
56.8119 -155.6231 -221.3850 -30.7925 61.5152 -8.7446

JOB |

Energies

Energy Value Units
SCF Done: -2153.36148297 Eh
Zero-point correction 0.747516 Eh
Thermal correction to Energy 0.788400 Eh
Thermal correction to Enthalpy 0.789344 Eh
Thermal correction to Gibbs Free Energy 0.674514 Eh
Sum of electronic and zero-point Energies -2152.613967 Eh
Sum of electronic and thermal Energies -2152.573083 Eh
Sum of electronic and thermal Enthalpies -2152.572139 Eh
Sum of electronic and thermal Free Energies -2152.686968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.8288 -8.8645 15.7577 41.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
56.8118 -155.6231 -221.3850 -30.7925 61.5152 -8.7446

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