GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275767
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: -2995.24615476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 0.0068 -0.0490 0.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.5195 -379.1316 -384.7731 -0.1726 -0.8005 -2.2813

JOB |

Energies

Energy Value Units
SCF Done: -2995.24615476 Eh
Zero-point correction 1.264338 Eh
Thermal correction to Energy 1.327505 Eh
Thermal correction to Enthalpy 1.328450 Eh
Thermal correction to Gibbs Free Energy 1.160214 Eh
Sum of electronic and zero-point Energies -2993.981817 Eh
Sum of electronic and thermal Energies -2993.918649 Eh
Sum of electronic and thermal Enthalpies -2993.917705 Eh
Sum of electronic and thermal Free Energies -2994.085941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 0.0068 -0.0490 0.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.5195 -379.1316 -384.7731 -0.1726 -0.8005 -2.2813

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