GENERAL INFO

Title: Zr6-I-intra-w
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1206
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C26H54NO38PZr6
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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4559.92083897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8760 -15.3245 9.3122 17.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.2557 -682.3470 -419.9181 -61.0203 -1.4925 27.2894

JOB |

Energies

Energy Value Units
SCF Done: -4559.92083897 Eh
Zero-point correction 0.899010 Eh
Thermal correction to Energy 0.993281 Eh
Thermal correction to Enthalpy 0.994225 Eh
Thermal correction to Gibbs Free Energy 0.769401 Eh
Sum of electronic and zero-point Energies -4559.021829 Eh
Sum of electronic and thermal Energies -4558.927558 Eh
Sum of electronic and thermal Enthalpies -4558.926614 Eh
Sum of electronic and thermal Free Energies -4559.151438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8760 -15.3245 9.3122 17.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.2557 -682.3469 -419.9181 -61.0202 -1.4925 27.2893

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