GENERAL INFO

Title: /Nodes 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331013
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: -4274.11833661 Eh
Zero-point correction 0.790257 Eh
Thermal correction to Energy 0.869490 Eh
Thermal correction to Enthalpy 0.870434 Eh
Thermal correction to Gibbs Free Energy 0.682161 Eh
Sum of electronic and zero-point Energies -4273.328079 Eh
Sum of electronic and thermal Energies -4273.248847 Eh
Sum of electronic and thermal Enthalpies -4273.247902 Eh
Sum of electronic and thermal Free Energies -4273.436175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2994 3.8914 3.9958 6.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.6793 -513.9241 -510.3791 7.0849 6.9629 2.8379

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