GENERAL INFO

Title: /Cluster_PBE-D2 I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314141
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C40H38O32Zr6
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: -4232.01662070 Eh
Zero-point correction 0.753649 Eh
Thermal correction to Energy 0.830772 Eh
Thermal correction to Enthalpy 0.831716 Eh
Thermal correction to Gibbs Free Energy 0.646752 Eh
Sum of electronic and zero-point Energies -4231.262971 Eh
Sum of electronic and thermal Energies -4231.185849 Eh
Sum of electronic and thermal Enthalpies -4231.184905 Eh
Sum of electronic and thermal Free Energies -4231.369869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 10.2766 3.5794 10.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.2526 -484.8314 -516.6827 4.1441 0.3319 7.1343

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