GENERAL INFO

Title: /Cluster_M06-L I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314131
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: -4544.50600655 Eh
Zero-point correction 0.916942 Eh
Thermal correction to Energy 1.002126 Eh
Thermal correction to Enthalpy 1.003070 Eh
Thermal correction to Gibbs Free Energy 0.803237 Eh
Sum of electronic and zero-point Energies -4543.589064 Eh
Sum of electronic and thermal Energies -4543.503880 Eh
Sum of electronic and thermal Enthalpies -4543.502936 Eh
Sum of electronic and thermal Free Energies -4543.702769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 8.8421 3.5235 9.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-521.5533 -536.1058 -545.5556 -7.6156 -1.4801 11.4911

Report data Creative Commons License
This HTML file Creative Commons License