GENERAL INFO

Title: /Cluster_PBE-D3 TS11-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314156
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C38H38O31Zr6
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: -4080.72206476 Eh
Zero-point correction 0.730881 Eh
Thermal correction to Energy 0.806700 Eh
Thermal correction to Enthalpy 0.807644 Eh
Thermal correction to Gibbs Free Energy 0.624643 Eh
Sum of electronic and zero-point Energies -4079.991184 Eh
Sum of electronic and thermal Energies -4079.915365 Eh
Sum of electronic and thermal Enthalpies -4079.914421 Eh
Sum of electronic and thermal Free Energies -4080.097422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9367 2.7991 3.5259 4.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.1273 -492.4246 -495.3858 1.1620 2.9984 -2.9467

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