GENERAL INFO

Title: /Cluster_M06 TS2-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314092
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4542.20404309 Eh
Zero-point correction 0.912354 Eh
Thermal correction to Energy 0.995715 Eh
Thermal correction to Enthalpy 0.996659 Eh
Thermal correction to Gibbs Free Energy 0.802481 Eh
Sum of electronic and zero-point Energies -4541.291689 Eh
Sum of electronic and thermal Energies -4541.208328 Eh
Sum of electronic and thermal Enthalpies -4541.207384 Eh
Sum of electronic and thermal Free Energies -4541.401562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7246 9.4728 0.0838 9.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.0362 -531.7167 -551.8027 -3.9214 0.5941 -2.1282

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