GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_M06-2X_6-31plGd_chloroformSMD_o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275793
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C67H73Cl3N8
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -4414.45109021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9822 -0.0865 -0.0119 1.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.9253 -504.0499 -504.1264 0.2016 0.0961 0.3965

JOB |

Energies

Energy Value Units
SCF Done: -4414.45109021 Eh
Zero-point correction 1.285703 Eh
Thermal correction to Energy 1.355251 Eh
Thermal correction to Enthalpy 1.356195 Eh
Thermal correction to Gibbs Free Energy 1.171960 Eh
Sum of electronic and zero-point Energies -4413.165387 Eh
Sum of electronic and thermal Energies -4413.095840 Eh
Sum of electronic and thermal Enthalpies -4413.094895 Eh
Sum of electronic and thermal Free Energies -4413.279130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9822 -0.0865 -0.0119 1.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.9253 -504.0499 -504.1264 0.2016 0.0961 0.3965

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