GENERAL INFO

Title: Cu_tfmvs_am
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33607
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C30H40CuF3N2S
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: -3615.80121894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6838 -1.6485 6.2378 9.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5186 -233.0795 -179.2477 -2.4537 40.6210 -2.3283

JOB |

Energies

Energy Value Units
SCF Done: -3615.80121894 Eh
Zero-point correction 0.641558 Eh
Thermal correction to Energy 0.681867 Eh
Thermal correction to Enthalpy 0.682811 Eh
Thermal correction to Gibbs Free Energy 0.566573 Eh
Sum of electronic and zero-point Energies -3615.159661 Eh
Sum of electronic and thermal Energies -3615.119352 Eh
Sum of electronic and thermal Enthalpies -3615.118407 Eh
Sum of electronic and thermal Free Energies -3615.234646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6838 -1.6485 6.2378 9.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5186 -233.0795 -179.2477 -2.4537 40.6209 -2.3283

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