GENERAL INFO

Title: /Cluster_M06 I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314090
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4349.31504890 Eh
Zero-point correction 0.830437 Eh
Thermal correction to Energy 0.908895 Eh
Thermal correction to Enthalpy 0.909839 Eh
Thermal correction to Gibbs Free Energy 0.723483 Eh
Sum of electronic and zero-point Energies -4348.484612 Eh
Sum of electronic and thermal Energies -4348.406154 Eh
Sum of electronic and thermal Enthalpies -4348.405210 Eh
Sum of electronic and thermal Free Energies -4348.591566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4357 4.1659 2.5951 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.5470 -525.1732 -522.4357 -1.0972 -2.4843 2.0180

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