GENERAL INFO

Title: /Cluster_M06-L I9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314123
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C43H46O33Zr6
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: -4430.04276755 Eh
Zero-point correction 0.885382 Eh
Thermal correction to Energy 0.968204 Eh
Thermal correction to Enthalpy 0.969148 Eh
Thermal correction to Gibbs Free Energy 0.770957 Eh
Sum of electronic and zero-point Energies -4429.157385 Eh
Sum of electronic and thermal Energies -4429.074563 Eh
Sum of electronic and thermal Enthalpies -4429.073619 Eh
Sum of electronic and thermal Free Energies -4429.271811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 12.7842 5.7077 14.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-522.8567 -485.8497 -542.0121 -6.0180 2.5987 7.6369

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