GENERAL INFO

Title: /Nodes 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331014
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C39H38O32Zr6
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: -4197.74795467 Eh
Zero-point correction 0.764990 Eh
Thermal correction to Energy 0.841833 Eh
Thermal correction to Enthalpy 0.842777 Eh
Thermal correction to Gibbs Free Energy 0.659697 Eh
Sum of electronic and zero-point Energies -4196.982965 Eh
Sum of electronic and thermal Energies -4196.906121 Eh
Sum of electronic and thermal Enthalpies -4196.905177 Eh
Sum of electronic and thermal Free Energies -4197.088258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2188 1.1802 -6.2075 8.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.8839 -508.7115 -500.1436 -1.4574 -15.2745 -2.8368

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