GENERAL INFO

Title: /Cluster_M06-L TS5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314128
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: -4351.47564925 Eh
Zero-point correction 0.829607 Eh
Thermal correction to Energy 0.907999 Eh
Thermal correction to Enthalpy 0.908943 Eh
Thermal correction to Gibbs Free Energy 0.722174 Eh
Sum of electronic and zero-point Energies -4350.646042 Eh
Sum of electronic and thermal Energies -4350.567650 Eh
Sum of electronic and thermal Enthalpies -4350.566706 Eh
Sum of electronic and thermal Free Energies -4350.753475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 5.9891 4.3858 7.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.0694 -518.2668 -517.3577 1.9429 4.2601 4.9455

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