GENERAL INFO

Title: 12-A_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1252
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C40H53NO32Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -4300.03034676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0968 -9.0884 -5.8304 10.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-525.8378 -846.7115 -823.7428 -84.1236 -78.9091 -358.0024

JOB |

Energies

Energy Value Units
SCF Done: -4300.03034677 Eh
Zero-point correction 0.947036 Eh
Thermal correction to Energy 1.040000 Eh
Thermal correction to Enthalpy 1.040945 Eh
Thermal correction to Gibbs Free Energy 0.813760 Eh
Sum of electronic and zero-point Energies -4299.083310 Eh
Sum of electronic and thermal Energies -4298.990346 Eh
Sum of electronic and thermal Enthalpies -4298.989402 Eh
Sum of electronic and thermal Free Energies -4299.216587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0968 -9.0884 -5.8304 10.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-525.8378 -846.7117 -823.7422 -84.1237 -78.9091 -358.0025

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