GENERAL INFO

Title: /Nodes 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331028
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: -4120.40620592 Eh
Zero-point correction 0.731888 Eh
Thermal correction to Energy 0.806276 Eh
Thermal correction to Enthalpy 0.807220 Eh
Thermal correction to Gibbs Free Energy 0.629232 Eh
Sum of electronic and zero-point Energies -4119.674318 Eh
Sum of electronic and thermal Energies -4119.599930 Eh
Sum of electronic and thermal Enthalpies -4119.598986 Eh
Sum of electronic and thermal Free Energies -4119.776974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8112 0.5512 -5.5969 6.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.2610 -493.1375 -490.5648 -1.3877 -9.2197 -0.3643

Report data Creative Commons License
This HTML file Creative Commons License