GENERAL INFO

Title: /Cluster_PBE-D2 TS6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314142
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Minimum
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: -4347.54276149 Eh
Zero-point correction 0.804043 Eh
Thermal correction to Energy 0.883112 Eh
Thermal correction to Enthalpy 0.884056 Eh
Thermal correction to Gibbs Free Energy 0.697137 Eh
Sum of electronic and zero-point Energies -4346.738719 Eh
Sum of electronic and thermal Energies -4346.659650 Eh
Sum of electronic and thermal Enthalpies -4346.658706 Eh
Sum of electronic and thermal Free Energies -4346.845625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 7.5445 3.0026 8.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.0376 -509.4443 -526.4458 -0.0512 0.6994 0.3524

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