GENERAL INFO

Title: tsc60cnrad_attack2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92788
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -4665.39075652 Eh

Spin

S^2

S**2 before annihilation = 0.8020

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0051 4.0050 -0.2666 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-645.6155 -681.4784 -658.7792 4.2494 0.2017 0.8237

JOB |

Energies

Energy Value Units
SCF Done: -4665.39072010 Eh

Spin

S^2

S**2 before annihilation = 0.8011

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0395 4.0109 -0.2610 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-645.6774 -681.5437 -658.8089 4.2500 0.1916 0.7927

JOB |

Energies

Energy Value Units
SCF Done: -4665.39072011 Eh
Zero-point correction 0.757941 Eh
Thermal correction to Energy 0.803830 Eh
Thermal correction to Enthalpy 0.804774 Eh
Thermal correction to Gibbs Free Energy 0.689738 Eh
Sum of electronic and zero-point Energies -4664.632779 Eh
Sum of electronic and thermal Energies -4664.586890 Eh
Sum of electronic and thermal Enthalpies -4664.585946 Eh
Sum of electronic and thermal Free Energies -4664.700982 Eh

Spin

S^2

S**2 before annihilation = 0.8011

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0395 4.0109 -0.2610 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-645.6769 -681.5438 -658.8086 4.2500 0.1920 0.7927

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