GENERAL INFO

Title: /Cluster_PBE-D2 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314145
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -4347.56570774 Eh
Zero-point correction 0.806850 Eh
Thermal correction to Energy 0.887601 Eh
Thermal correction to Enthalpy 0.888545 Eh
Thermal correction to Gibbs Free Energy 0.695553 Eh
Sum of electronic and zero-point Energies -4346.758858 Eh
Sum of electronic and thermal Energies -4346.678107 Eh
Sum of electronic and thermal Enthalpies -4346.677162 Eh
Sum of electronic and thermal Free Energies -4346.870155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1379 7.9660 2.6385 8.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.6675 -513.7216 -524.0405 -0.6023 0.7043 11.0255

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