GENERAL INFO

Title: Cu_tfmvs_m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33604
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: -3615.80846765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0050 6.0583 8.1855 12.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8476 -238.3549 -168.3636 3.6894 46.1278 9.4144

JOB |

Energies

Energy Value Units
SCF Done: -3615.80846765 Eh
Zero-point correction 0.641340 Eh
Thermal correction to Energy 0.682113 Eh
Thermal correction to Enthalpy 0.683057 Eh
Thermal correction to Gibbs Free Energy 0.564783 Eh
Sum of electronic and zero-point Energies -3615.167128 Eh
Sum of electronic and thermal Energies -3615.126355 Eh
Sum of electronic and thermal Enthalpies -3615.125411 Eh
Sum of electronic and thermal Free Energies -3615.243684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0050 6.0583 8.1855 12.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8476 -238.3549 -168.3637 3.6894 46.1278 9.4144

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