GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275804
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2996.51985359 Eh
Zero-point correction 1.251682 Eh
Thermal correction to Energy 1.315605 Eh
Thermal correction to Enthalpy 1.316549 Eh
Thermal correction to Gibbs Free Energy 1.147346 Eh
Sum of electronic and zero-point Energies -2995.268171 Eh
Sum of electronic and thermal Energies -2995.204249 Eh
Sum of electronic and thermal Enthalpies -2995.203305 Eh
Sum of electronic and thermal Free Energies -2995.372508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 0.0485 0.3053 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.2585 -385.6263 -387.5187 0.4379 -0.1371 -2.4421

Report data Creative Commons License
This HTML file Creative Commons License