GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-P-cis_M06-2X_6-31plGd_chloroformSMD_o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275795
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C67H73Cl3N8
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: -4414.45133141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5783 0.1236 0.1403 0.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5328 -484.0953 -482.6593 14.6266 17.4969 3.2329

JOB |

Energies

Energy Value Units
SCF Done: -4414.45133140 Eh
Zero-point correction 1.285863 Eh
Thermal correction to Energy 1.355130 Eh
Thermal correction to Enthalpy 1.356074 Eh
Thermal correction to Gibbs Free Energy 1.176016 Eh
Sum of electronic and zero-point Energies -4413.165469 Eh
Sum of electronic and thermal Energies -4413.096202 Eh
Sum of electronic and thermal Enthalpies -4413.095257 Eh
Sum of electronic and thermal Free Energies -4413.275316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5783 0.1236 0.1403 0.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5328 -484.0952 -482.6593 14.6267 17.4969 3.2329

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