GENERAL INFO

Title: /Cluster_M06 I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314094
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C38H38O31Zr6
Calculation type: Single point Structure
Method(s): RM06
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: -4082.44552279 Eh
Zero-point correction 0.756864 Eh
Thermal correction to Energy 0.831020 Eh
Thermal correction to Enthalpy 0.831964 Eh
Thermal correction to Gibbs Free Energy 0.652547 Eh
Sum of electronic and zero-point Energies -4081.688659 Eh
Sum of electronic and thermal Energies -4081.614503 Eh
Sum of electronic and thermal Enthalpies -4081.613559 Eh
Sum of electronic and thermal Free Energies -4081.792976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 0.4048 4.2441 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.5629 -497.1024 -493.0070 -0.8375 -0.9130 -5.5595

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