GENERAL INFO

Title: /Cluster_M06-L TS9-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C43H46O33Zr6
Calculation type: Single point Minimum
Method(s): RM06L
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: -4430.02903808 Eh
Zero-point correction 0.880605 Eh
Thermal correction to Energy 0.962690 Eh
Thermal correction to Enthalpy 0.963634 Eh
Thermal correction to Gibbs Free Energy 0.767573 Eh
Sum of electronic and zero-point Energies -4429.148433 Eh
Sum of electronic and thermal Energies -4429.066348 Eh
Sum of electronic and thermal Enthalpies -4429.065404 Eh
Sum of electronic and thermal Free Energies -4429.261465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 11.5492 4.5232 12.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.7123 -486.3684 -543.7218 -7.0363 1.7344 5.0282

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