GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optII
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275764
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
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: -2995.24912987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 -3.5091 -2.1557 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.5421 -406.8447 -398.9811 1.9367 -6.1419 -16.7208

JOB |

Energies

Energy Value Units
SCF Done: -2995.24912987 Eh
Zero-point correction 1.263537 Eh
Thermal correction to Energy 1.326927 Eh
Thermal correction to Enthalpy 1.327871 Eh
Thermal correction to Gibbs Free Energy 1.158537 Eh
Sum of electronic and zero-point Energies -2993.985593 Eh
Sum of electronic and thermal Energies -2993.922203 Eh
Sum of electronic and thermal Enthalpies -2993.921259 Eh
Sum of electronic and thermal Free Energies -2994.090593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 -3.5091 -2.1557 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.5421 -406.8448 -398.9811 1.9367 -6.1419 -16.7208

Report data Creative Commons License
This HTML file Creative Commons License