GENERAL INFO

Title: /Nodes 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331026
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C37H36O32Zr6
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: -4120.39648292 Eh
Zero-point correction 0.731520 Eh
Thermal correction to Energy 0.806231 Eh
Thermal correction to Enthalpy 0.807175 Eh
Thermal correction to Gibbs Free Energy 0.627711 Eh
Sum of electronic and zero-point Energies -4119.664963 Eh
Sum of electronic and thermal Energies -4119.590252 Eh
Sum of electronic and thermal Enthalpies -4119.589308 Eh
Sum of electronic and thermal Free Energies -4119.768772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 -1.0626 -4.5079 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.6478 -494.9684 -492.6007 -0.6595 4.3691 4.6761

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