GENERAL INFO

Title: /common_steps I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446760
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C27H36CuIN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3099.03313622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1235 2.1085 7.5860 11.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8705 -199.3094 -253.7106 -4.1108 -28.7314 -8.8175

JOB |

Energies

Energy Value Units
SCF Done: -3099.03313622 Eh
Zero-point correction 0.572603 Eh
Thermal correction to Energy 0.606373 Eh
Thermal correction to Enthalpy 0.607317 Eh
Thermal correction to Gibbs Free Energy 0.505257 Eh
Sum of electronic and zero-point Energies -3098.460533 Eh
Sum of electronic and thermal Energies -3098.426763 Eh
Sum of electronic and thermal Enthalpies -3098.425819 Eh
Sum of electronic and thermal Free Energies -3098.527880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1235 2.1085 7.5860 11.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8706 -199.3095 -253.7106 -4.1108 -28.7315 -8.8174

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