GENERAL INFO

Title: /Cluster_PBE-D2 I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314147
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4540.36256517 Eh
Zero-point correction 0.890505 Eh
Thermal correction to Energy 0.977279 Eh
Thermal correction to Enthalpy 0.978223 Eh
Thermal correction to Gibbs Free Energy 0.774286 Eh
Sum of electronic and zero-point Energies -4539.472060 Eh
Sum of electronic and thermal Energies -4539.385287 Eh
Sum of electronic and thermal Enthalpies -4539.384342 Eh
Sum of electronic and thermal Free Energies -4539.588279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7821 8.8501 3.3911 9.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.4116 -539.0081 -547.8539 -7.2106 -0.9276 10.3872

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