GENERAL INFO

Title: /Cluster_PBE-D2 I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314149
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4540.36855847 Eh
Zero-point correction 0.891103 Eh
Thermal correction to Energy 0.977397 Eh
Thermal correction to Enthalpy 0.978341 Eh
Thermal correction to Gibbs Free Energy 0.775825 Eh
Sum of electronic and zero-point Energies -4539.477455 Eh
Sum of electronic and thermal Energies -4539.391162 Eh
Sum of electronic and thermal Enthalpies -4539.390218 Eh
Sum of electronic and thermal Free Energies -4539.592734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3537 8.6771 3.5447 9.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-518.5312 -539.8101 -549.4214 0.6317 -0.2427 7.9059

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