GENERAL INFO

Title: /Cluster_M06 TS9-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314082
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C43H46O33Zr6
Calculation type: Single point Minimum
Method(s): RM06
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: -4427.80302010 Eh
Zero-point correction 0.880669 Eh
Thermal correction to Energy 0.962008 Eh
Thermal correction to Enthalpy 0.962953 Eh
Thermal correction to Gibbs Free Energy 0.769280 Eh
Sum of electronic and zero-point Energies -4426.922351 Eh
Sum of electronic and thermal Energies -4426.841012 Eh
Sum of electronic and thermal Enthalpies -4426.840067 Eh
Sum of electronic and thermal Free Energies -4427.033740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3599 11.4480 4.8132 12.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.3404 -487.0524 -543.3430 -8.2014 0.9835 5.3759

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