GENERAL INFO

Title: /Cluster_PBE0-D3 TS9-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314102
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C43H46O33Zr6
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: -4425.84225762 Eh
Zero-point correction 0.888950 Eh
Thermal correction to Energy 0.970373 Eh
Thermal correction to Enthalpy 0.971317 Eh
Thermal correction to Gibbs Free Energy 0.774579 Eh
Sum of electronic and zero-point Energies -4424.953307 Eh
Sum of electronic and thermal Energies -4424.871884 Eh
Sum of electronic and thermal Enthalpies -4424.870940 Eh
Sum of electronic and thermal Free Energies -4425.067678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5333 11.3735 4.4604 12.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-517.9872 -484.1233 -541.1393 -5.1609 1.5617 5.3560

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