GENERAL INFO

Title: /Cluster_M06-L TS6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314126
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4351.46282753 Eh
Zero-point correction 0.825842 Eh
Thermal correction to Energy 0.903885 Eh
Thermal correction to Enthalpy 0.904829 Eh
Thermal correction to Gibbs Free Energy 0.719848 Eh
Sum of electronic and zero-point Energies -4350.636985 Eh
Sum of electronic and thermal Energies -4350.558942 Eh
Sum of electronic and thermal Enthalpies -4350.557998 Eh
Sum of electronic and thermal Free Energies -4350.742979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3450 6.7504 2.4959 7.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-501.3074 -507.9245 -525.0062 -2.5319 -1.6669 -0.7593

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