GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-P-cis_B3LYP_6-31plGd_chloroformSMD_op
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275836
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C67H73Cl3N8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -4415.82251618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7013 0.0803 0.1513 0.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.7734 -491.3703 -490.2026 13.4250 16.6075 3.1656

JOB |

Energies

Energy Value Units
SCF Done: -4415.82251618 Eh
Zero-point correction 1.272633 Eh
Thermal correction to Energy 1.343237 Eh
Thermal correction to Enthalpy 1.344181 Eh
Thermal correction to Gibbs Free Energy 1.157521 Eh
Sum of electronic and zero-point Energies -4414.549883 Eh
Sum of electronic and thermal Energies -4414.479279 Eh
Sum of electronic and thermal Enthalpies -4414.478335 Eh
Sum of electronic and thermal Free Energies -4414.664996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 0.0803 0.1513 0.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.7733 -491.3703 -490.2026 13.4250 16.6075 3.1656

Report data Creative Commons License
This HTML file Creative Commons License