GENERAL INFO

Title: /Nodes 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331018
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: -4197.72854136 Eh
Zero-point correction 0.768458 Eh
Thermal correction to Energy 0.844230 Eh
Thermal correction to Enthalpy 0.845174 Eh
Thermal correction to Gibbs Free Energy 0.664431 Eh
Sum of electronic and zero-point Energies -4196.960083 Eh
Sum of electronic and thermal Energies -4196.884311 Eh
Sum of electronic and thermal Enthalpies -4196.883367 Eh
Sum of electronic and thermal Free Energies -4197.064111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1190 8.0187 5.3003 9.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.5269 -489.7460 -507.3010 0.2630 -4.9911 10.1693

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