GENERAL INFO

Title: 3a1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/121406
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C103H92BCuO11P4Pd
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3(BJ)
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

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: -6521.72315618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5701 -3.3348 -5.4372 14.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-641.7553 -692.2892 -700.6001 -6.1976 -16.4164 -10.8609

JOB |

Energies

Energy Value Units
SCF Done: -6521.72315618 Eh
Zero-point correction 1.709737 Eh
Thermal correction to Energy 1.820007 Eh
Thermal correction to Enthalpy 1.820951 Eh
Thermal correction to Gibbs Free Energy 1.554908 Eh
Sum of electronic and zero-point Energies -6520.013419 Eh
Sum of electronic and thermal Energies -6519.903149 Eh
Sum of electronic and thermal Enthalpies -6519.902205 Eh
Sum of electronic and thermal Free Energies -6520.168248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5701 -3.3348 -5.4372 14.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-641.7552 -692.2890 -700.6000 -6.1977 -16.4164 -10.8609

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