GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275770
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: -2995.24577949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2642 -1.0358 0.5052 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0811 -380.3233 -403.9568 0.8573 -7.7083 4.7443

JOB |

Energies

Energy Value Units
SCF Done: -2995.24577949 Eh
Zero-point correction 1.263335 Eh
Thermal correction to Energy 1.326766 Eh
Thermal correction to Enthalpy 1.327711 Eh
Thermal correction to Gibbs Free Energy 1.159850 Eh
Sum of electronic and zero-point Energies -2993.982444 Eh
Sum of electronic and thermal Energies -2993.919013 Eh
Sum of electronic and thermal Enthalpies -2993.918069 Eh
Sum of electronic and thermal Free Energies -2994.085929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2642 -1.0358 0.5052 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0811 -380.3232 -403.9567 0.8573 -7.7083 4.7443

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