GENERAL INFO

Title: /Nodes 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331009
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C39H40O33Zr6
Calculation type: Single point Structure
Method(s): RM06L
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: -4274.12148757 Eh
Zero-point correction 0.794110 Eh
Thermal correction to Energy 0.872131 Eh
Thermal correction to Enthalpy 0.873075 Eh
Thermal correction to Gibbs Free Energy 0.687675 Eh
Sum of electronic and zero-point Energies -4273.327378 Eh
Sum of electronic and thermal Energies -4273.249356 Eh
Sum of electronic and thermal Enthalpies -4273.248412 Eh
Sum of electronic and thermal Free Energies -4273.433812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0496 4.0613 4.6813 6.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.9654 -515.2753 -502.6813 -5.6672 -1.5040 5.4181

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