GENERAL INFO

Title: /Cluster_M06 I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314084
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C40H38O32Zr6
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: -4233.70804293 Eh
Zero-point correction 0.775402 Eh
Thermal correction to Energy 0.850854 Eh
Thermal correction to Enthalpy 0.851798 Eh
Thermal correction to Gibbs Free Energy 0.669915 Eh
Sum of electronic and zero-point Energies -4232.932641 Eh
Sum of electronic and thermal Energies -4232.857189 Eh
Sum of electronic and thermal Enthalpies -4232.856245 Eh
Sum of electronic and thermal Free Energies -4233.038128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0749 10.3235 3.8846 11.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.7321 -483.9421 -515.0487 4.0965 0.4385 8.4197

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