GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-i-P-trs-P-trs-eqax-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimi
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275830
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: -4415.80585052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 -0.1929 -0.3268 1.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.4803 -470.4189 -470.6179 10.9473 11.0090 2.4472

JOB |

Energies

Energy Value Units
SCF Done: -4415.80585052 Eh
Zero-point correction 1.273149 Eh
Thermal correction to Energy 1.343042 Eh
Thermal correction to Enthalpy 1.343986 Eh
Thermal correction to Gibbs Free Energy 1.163834 Eh
Sum of electronic and zero-point Energies -4414.532702 Eh
Sum of electronic and thermal Energies -4414.462808 Eh
Sum of electronic and thermal Enthalpies -4414.461864 Eh
Sum of electronic and thermal Free Energies -4414.642016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 -0.1929 -0.3268 1.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.4803 -470.4189 -470.6179 10.9473 11.0090 2.4472

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