GENERAL INFO

Title: /Cluster_PBE-D2 TS5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314144
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: -4347.54476023 Eh
Zero-point correction 0.806419 Eh
Thermal correction to Energy 0.886150 Eh
Thermal correction to Enthalpy 0.887094 Eh
Thermal correction to Gibbs Free Energy 0.697428 Eh
Sum of electronic and zero-point Energies -4346.738341 Eh
Sum of electronic and thermal Energies -4346.658610 Eh
Sum of electronic and thermal Enthalpies -4346.657666 Eh
Sum of electronic and thermal Free Energies -4346.847332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1100 5.5799 4.6039 7.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.7669 -521.6270 -518.4800 0.9178 3.9033 3.4639

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