GENERAL INFO

Title: /Cluster_PBE-D2 I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314146
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Structure
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: -4347.55519848 Eh
Zero-point correction 0.806535 Eh
Thermal correction to Energy 0.887224 Eh
Thermal correction to Enthalpy 0.888168 Eh
Thermal correction to Gibbs Free Energy 0.694866 Eh
Sum of electronic and zero-point Energies -4346.748664 Eh
Sum of electronic and thermal Energies -4346.667975 Eh
Sum of electronic and thermal Enthalpies -4346.667031 Eh
Sum of electronic and thermal Free Energies -4346.860333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0236 4.8220 2.9588 6.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.3782 -526.4501 -522.7912 -0.0430 -1.0540 2.9792

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