GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275827
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: -2996.50973392 Eh
Zero-point correction 1.251054 Eh
Thermal correction to Energy 1.314725 Eh
Thermal correction to Enthalpy 1.315669 Eh
Thermal correction to Gibbs Free Energy 1.148493 Eh
Sum of electronic and zero-point Energies -2995.258680 Eh
Sum of electronic and thermal Energies -2995.195009 Eh
Sum of electronic and thermal Enthalpies -2995.194064 Eh
Sum of electronic and thermal Free Energies -2995.361241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -0.0157 0.0078 0.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.0644 -406.8342 -406.7666 6.0234 6.3912 1.3150

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