GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275815
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: -2996.53526446 Eh
Zero-point correction 1.252240 Eh
Thermal correction to Energy 1.315867 Eh
Thermal correction to Enthalpy 1.316811 Eh
Thermal correction to Gibbs Free Energy 1.149342 Eh
Sum of electronic and zero-point Energies -2995.283024 Eh
Sum of electronic and thermal Energies -2995.219397 Eh
Sum of electronic and thermal Enthalpies -2995.218453 Eh
Sum of electronic and thermal Free Energies -2995.385922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5322 -0.3386 -0.3335 1.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4129 -433.7734 -434.9425 21.6040 18.0192 4.1730

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