GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-i-M-cis-M-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275810
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -2996.51822019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0023 0.0154 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.6466 -398.3614 -416.5248 0.2259 0.3578 -0.6235

JOB |

Energies

Energy Value Units
SCF Done: -2996.51822019 Eh
Zero-point correction 1.251371 Eh
Thermal correction to Energy 1.315069 Eh
Thermal correction to Enthalpy 1.316013 Eh
Thermal correction to Gibbs Free Energy 1.149463 Eh
Sum of electronic and zero-point Energies -2995.266849 Eh
Sum of electronic and thermal Energies -2995.203152 Eh
Sum of electronic and thermal Enthalpies -2995.202207 Eh
Sum of electronic and thermal Free Energies -2995.368757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0023 0.0154 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.6465 -398.3614 -416.5248 0.2259 0.3578 -0.6235

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