GENERAL INFO

Title: /Cluster_M06-L I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314125
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4351.48133096 Eh
Zero-point correction 0.829677 Eh
Thermal correction to Energy 0.909216 Eh
Thermal correction to Enthalpy 0.910160 Eh
Thermal correction to Gibbs Free Energy 0.721367 Eh
Sum of electronic and zero-point Energies -4350.651654 Eh
Sum of electronic and thermal Energies -4350.572115 Eh
Sum of electronic and thermal Enthalpies -4350.571171 Eh
Sum of electronic and thermal Free Energies -4350.759964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 8.9616 3.0280 9.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-502.2679 -501.4178 -528.3276 -0.7073 -0.8149 3.9200

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