GENERAL INFO

Title: /Cluster_PBE0-D3 I0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314115
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H46O32Zr6
Calculation type: Single point Structure
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: -4274.69549070 Eh
Zero-point correction 0.875476 Eh
Thermal correction to Energy 0.954986 Eh
Thermal correction to Enthalpy 0.955930 Eh
Thermal correction to Gibbs Free Energy 0.766583 Eh
Sum of electronic and zero-point Energies -4273.820015 Eh
Sum of electronic and thermal Energies -4273.740505 Eh
Sum of electronic and thermal Enthalpies -4273.739561 Eh
Sum of electronic and thermal Free Energies -4273.928907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6427 1.1295 5.7129 5.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.5493 -515.8801 -517.3338 -1.1523 1.0413 -4.6892

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