GENERAL INFO

Title: /Cluster_PBE0-D3 I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314105
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4347.36858093 Eh
Zero-point correction 0.838278 Eh
Thermal correction to Energy 0.916898 Eh
Thermal correction to Enthalpy 0.917842 Eh
Thermal correction to Gibbs Free Energy 0.730694 Eh
Sum of electronic and zero-point Energies -4346.530303 Eh
Sum of electronic and thermal Energies -4346.451683 Eh
Sum of electronic and thermal Enthalpies -4346.450739 Eh
Sum of electronic and thermal Free Energies -4346.637887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 8.4445 3.0927 9.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.4311 -500.9792 -525.0532 -0.7796 -0.4131 3.7132

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