GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275817
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Single point Minimum
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: -2996.52089417 Eh
Zero-point correction 1.251583 Eh
Thermal correction to Energy 1.315271 Eh
Thermal correction to Enthalpy 1.316216 Eh
Thermal correction to Gibbs Free Energy 1.148603 Eh
Sum of electronic and zero-point Energies -2995.269311 Eh
Sum of electronic and thermal Energies -2995.205623 Eh
Sum of electronic and thermal Enthalpies -2995.204679 Eh
Sum of electronic and thermal Free Energies -2995.372291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2629 -0.0680 -0.0726 0.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1567 -418.4734 -418.9440 9.8783 7.9152 1.8955

Report data Creative Commons License
This HTML file Creative Commons License