GENERAL INFO

Title: Ga-DFO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304946
Program: Gaussian 09 ES64L-G09RevD.01
Author: Alvarado-Huayhuaz, Jesus
Formula: C25H46GaN6O8
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: -1912.91827509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1256 -19.2863 23.7000 36.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4120 -113.0093 -192.6494 -22.0190 61.9932 -44.3074

JOB |

Energies

Energy Value Units
SCF Done: -1912.91827509 Eh
Zero-point correction 0.745557 Eh
Thermal correction to Energy 0.787245 Eh
Thermal correction to Enthalpy 0.788189 Eh
Thermal correction to Gibbs Free Energy 0.672306 Eh
Sum of electronic and zero-point Energies -1912.172718 Eh
Sum of electronic and thermal Energies -1912.131030 Eh
Sum of electronic and thermal Enthalpies -1912.130086 Eh
Sum of electronic and thermal Free Energies -1912.245969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1256 -19.2863 23.7000 36.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4120 -113.0093 -192.6494 -22.0191 61.9932 -44.3074

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