GENERAL INFO

Title: /Cluster_PBE-D2 I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314143
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D2
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: -4347.55854731 Eh
Zero-point correction 0.808938 Eh
Thermal correction to Energy 0.887993 Eh
Thermal correction to Enthalpy 0.888937 Eh
Thermal correction to Gibbs Free Energy 0.701734 Eh
Sum of electronic and zero-point Energies -4346.749610 Eh
Sum of electronic and thermal Energies -4346.670554 Eh
Sum of electronic and thermal Enthalpies -4346.669610 Eh
Sum of electronic and thermal Free Energies -4346.856814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9291 6.7195 2.0136 7.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.9497 -515.5467 -523.8976 0.5742 2.3285 -1.8723

Report data Creative Commons License
This HTML file Creative Commons License