GENERAL INFO

Title: /Cluster_M06-L I0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314135
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H46O32Zr6
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: -4278.73933423 Eh
Zero-point correction 0.867723 Eh
Thermal correction to Energy 0.948134 Eh
Thermal correction to Enthalpy 0.949079 Eh
Thermal correction to Gibbs Free Energy 0.758742 Eh
Sum of electronic and zero-point Energies -4277.871611 Eh
Sum of electronic and thermal Energies -4277.791200 Eh
Sum of electronic and thermal Enthalpies -4277.790256 Eh
Sum of electronic and thermal Free Energies -4277.980592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7746 2.1413 6.0278 6.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.1610 -521.2082 -515.3445 -0.9116 2.3619 -3.5990

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