GENERAL INFO

Title: /Cluster_PBE0-D3 I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314113
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4540.20320928 Eh
Zero-point correction 0.925285 Eh
Thermal correction to Energy 1.009780 Eh
Thermal correction to Enthalpy 1.010724 Eh
Thermal correction to Gibbs Free Energy 0.810366 Eh
Sum of electronic and zero-point Energies -4539.277924 Eh
Sum of electronic and thermal Energies -4539.193429 Eh
Sum of electronic and thermal Enthalpies -4539.192485 Eh
Sum of electronic and thermal Free Energies -4539.392843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3634 8.5841 3.3592 9.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-514.5560 -536.3792 -544.8131 -0.0951 -1.3678 9.7825

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