GENERAL INFO

Title: /Cluster_PBE-D3 TS9-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314159
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C43H46O33Zr6
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: -4425.91303891 Eh
Zero-point correction 0.854943 Eh
Thermal correction to Energy 0.939200 Eh
Thermal correction to Enthalpy 0.940144 Eh
Thermal correction to Gibbs Free Energy 0.737977 Eh
Sum of electronic and zero-point Energies -4425.058096 Eh
Sum of electronic and thermal Energies -4424.973839 Eh
Sum of electronic and thermal Enthalpies -4424.972894 Eh
Sum of electronic and thermal Free Energies -4425.175062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 11.7068 4.5108 12.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-521.3141 -487.8697 -544.0708 -6.1202 1.8198 4.0821

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