GENERAL INFO

Title: /Cluster_M06-L I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314127
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Structure
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: -4351.48465391 Eh
Zero-point correction 0.831621 Eh
Thermal correction to Energy 0.909652 Eh
Thermal correction to Enthalpy 0.910596 Eh
Thermal correction to Gibbs Free Energy 0.725414 Eh
Sum of electronic and zero-point Energies -4350.653033 Eh
Sum of electronic and thermal Energies -4350.575002 Eh
Sum of electronic and thermal Enthalpies -4350.574058 Eh
Sum of electronic and thermal Free Energies -4350.759240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6773 6.4759 1.7236 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.9548 -514.4592 -522.4586 -0.2605 1.8562 -2.3002

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