GENERAL INFO

Title: /Cluster_M06-L TS2-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314132
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4544.48692737 Eh
Zero-point correction 0.913776 Eh
Thermal correction to Energy 0.997452 Eh
Thermal correction to Enthalpy 0.998397 Eh
Thermal correction to Gibbs Free Energy 0.803516 Eh
Sum of electronic and zero-point Energies -4543.573151 Eh
Sum of electronic and thermal Energies -4543.489475 Eh
Sum of electronic and thermal Enthalpies -4543.488531 Eh
Sum of electronic and thermal Free Energies -4543.683411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7081 9.4097 -0.0487 9.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.9287 -531.2721 -551.9415 -4.0027 0.4253 -2.0338

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