GENERAL INFO

Title: /cycle/SET I4_solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493163
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C20H13CuN2
Calculation type: Single point Structure
Method(s): RB3LYP UB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1076.87243702 Eh
Zero-point correction 0.273403 Eh
Thermal correction to Energy 0.292178 Eh
Thermal correction to Enthalpy 0.293123 Eh
Thermal correction to Gibbs Free Energy 0.222473 Eh
Sum of electronic and zero-point Energies -1076.599034 Eh
Sum of electronic and thermal Energies -1076.580259 Eh
Sum of electronic and thermal Enthalpies -1076.579314 Eh
Sum of electronic and thermal Free Energies -1076.649964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4169 -6.9613 1.6855 13.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6901 -97.1779 -138.5090 20.8818 -8.4297 -0.7733

JOB |

Energies

Energy Value Units
SCF Done: -1076.68134523 Eh
Zero-point correction 0.274065 Eh
Thermal correction to Energy 0.290054 Eh
Thermal correction to Enthalpy 0.290998 Eh
Thermal correction to Gibbs Free Energy 0.229534 Eh
Sum of electronic and zero-point Energies -1076.407280 Eh
Sum of electronic and thermal Energies -1076.391292 Eh
Sum of electronic and thermal Enthalpies -1076.390348 Eh
Sum of electronic and thermal Free Energies -1076.451811 Eh

Spin

S^2

S**2 before annihilation = 0.7642

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5099 -7.1551 -1.3079 18.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
17.7683 -70.6002 -129.4578 -3.0693 15.7216 -4.4244

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