GENERAL INFO

Title: /Nodes 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331022
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: -4197.73672936 Eh
Zero-point correction 0.764218 Eh
Thermal correction to Energy 0.841286 Eh
Thermal correction to Enthalpy 0.842230 Eh
Thermal correction to Gibbs Free Energy 0.656851 Eh
Sum of electronic and zero-point Energies -4196.972512 Eh
Sum of electronic and thermal Energies -4196.895443 Eh
Sum of electronic and thermal Enthalpies -4196.894499 Eh
Sum of electronic and thermal Free Energies -4197.079878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0673 0.7109 5.1387 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.5905 -506.6889 -501.0944 -2.9658 -8.2641 -2.2790

Report data Creative Commons License
This HTML file Creative Commons License