GENERAL INFO

Title: /Cluster_PBE-D3 I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314161
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C40H38O32Zr6
Calculation type: Single point Minimum
Method(s): RPBEPBE - 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: -4231.92396358 Eh
Zero-point correction 0.752968 Eh
Thermal correction to Energy 0.830755 Eh
Thermal correction to Enthalpy 0.831699 Eh
Thermal correction to Gibbs Free Energy 0.644777 Eh
Sum of electronic and zero-point Energies -4231.170996 Eh
Sum of electronic and thermal Energies -4231.093209 Eh
Sum of electronic and thermal Enthalpies -4231.092264 Eh
Sum of electronic and thermal Free Energies -4231.279187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3901 10.3654 3.0973 10.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.7967 -484.4168 -516.4435 4.9073 0.7014 5.7605

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