GENERAL INFO

Title: /Cluster_PBE0-D3 TS6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314106
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Minimum
Method(s): RPBE1PBE - 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: -4347.35611034 Eh
Zero-point correction 0.835861 Eh
Thermal correction to Energy 0.912860 Eh
Thermal correction to Enthalpy 0.913804 Eh
Thermal correction to Gibbs Free Energy 0.730637 Eh
Sum of electronic and zero-point Energies -4346.520249 Eh
Sum of electronic and thermal Energies -4346.443251 Eh
Sum of electronic and thermal Enthalpies -4346.442306 Eh
Sum of electronic and thermal Free Energies -4346.625474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7274 7.2764 3.2646 8.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.5292 -506.1937 -522.6406 1.2717 1.7675 1.0779

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