GENERAL INFO

Title: 3b1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/121407
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C103H92BCuO11P4Pd
Calculation type: Single point Structure
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -6521.72381230 Eh
Zero-point correction 1.707377 Eh
Thermal correction to Energy 1.816715 Eh
Thermal correction to Enthalpy 1.817659 Eh
Thermal correction to Gibbs Free Energy 1.551475 Eh
Sum of electronic and zero-point Energies -6520.016435 Eh
Sum of electronic and thermal Energies -6519.907097 Eh
Sum of electronic and thermal Enthalpies -6519.906153 Eh
Sum of electronic and thermal Free Energies -6520.172338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8144 -4.5477 -3.3128 13.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.9124 -680.8062 -704.7852 -9.4534 -18.6343 -10.2031

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