GENERAL INFO

Title: /Cluster_PBE-D3 TS6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314163
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Minimum
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: -4347.44320553 Eh
Zero-point correction 0.802775 Eh
Thermal correction to Energy 0.882676 Eh
Thermal correction to Enthalpy 0.883620 Eh
Thermal correction to Gibbs Free Energy 0.694316 Eh
Sum of electronic and zero-point Energies -4346.640431 Eh
Sum of electronic and thermal Energies -4346.560530 Eh
Sum of electronic and thermal Enthalpies -4346.559586 Eh
Sum of electronic and thermal Free Energies -4346.748889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 7.4739 2.9119 8.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.9995 -509.3961 -525.6048 0.0649 0.7901 -0.1373

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