GENERAL INFO

Title: /Cluster_M06-L I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314124
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C40H38O32Zr6
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: -4235.83053889 Eh
Zero-point correction 0.775447 Eh
Thermal correction to Energy 0.851353 Eh
Thermal correction to Enthalpy 0.852297 Eh
Thermal correction to Gibbs Free Energy 0.670159 Eh
Sum of electronic and zero-point Energies -4235.055092 Eh
Sum of electronic and thermal Energies -4234.979186 Eh
Sum of electronic and thermal Enthalpies -4234.978242 Eh
Sum of electronic and thermal Free Energies -4235.160380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0537 10.3789 3.8854 11.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.3678 -483.1499 -515.1254 3.4215 0.2013 8.9677

Report data Creative Commons License
This HTML file Creative Commons License