GENERAL INFO

Title: /Cluster_PBE-D3_(diffuse) I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314075
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C38H38O31Zr6
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3
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: -4080.84020204 Eh
Zero-point correction 0.734529 Eh
Thermal correction to Energy 0.811122 Eh
Thermal correction to Enthalpy 0.812066 Eh
Thermal correction to Gibbs Free Energy 0.626724 Eh
Sum of electronic and zero-point Energies -4080.105673 Eh
Sum of electronic and thermal Energies -4080.029080 Eh
Sum of electronic and thermal Enthalpies -4080.028136 Eh
Sum of electronic and thermal Free Energies -4080.213478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 1.2687 4.9185 5.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.1692 -499.3871 -493.3531 -0.8731 -0.5254 -4.5556

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