GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-i-M-cis-M-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275776
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Single point Structure
Method(s): RM062X
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: -2995.25202399 Eh
Zero-point correction 1.263541 Eh
Thermal correction to Energy 1.326481 Eh
Thermal correction to Enthalpy 1.327425 Eh
Thermal correction to Gibbs Free Energy 1.163037 Eh
Sum of electronic and zero-point Energies -2993.988483 Eh
Sum of electronic and thermal Energies -2993.925543 Eh
Sum of electronic and thermal Enthalpies -2993.924599 Eh
Sum of electronic and thermal Free Energies -2994.088987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 0.0107 0.0309 0.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.8023 -396.4155 -419.6272 -0.3106 0.7724 -1.1822

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