GENERAL INFO

Title: tsc120cn_2_dissoc_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92799
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
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: -1 1

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

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Energies

Energy Value Units
SCF Done: -4665.50811301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3916 8.2452 -0.3875 19.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.1530 -724.3712 -687.7107 6.3289 0.0690 0.4460

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Energies

Energy Value Units
SCF Done: -4665.51776919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0650 12.3422 -2.7256 14.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-727.6578 -733.8627 -678.4764 -1.3546 3.8567 9.7270

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Energies

Energy Value Units
SCF Done: -4665.51776919 Eh
Zero-point correction 0.756333 Eh
Thermal correction to Energy 0.803274 Eh
Thermal correction to Enthalpy 0.804218 Eh
Thermal correction to Gibbs Free Energy 0.683658 Eh
Sum of electronic and zero-point Energies -4664.761436 Eh
Sum of electronic and thermal Energies -4664.714496 Eh
Sum of electronic and thermal Enthalpies -4664.713551 Eh
Sum of electronic and thermal Free Energies -4664.834111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0650 12.3423 -2.7256 14.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-727.6577 -733.8629 -678.4763 -1.3549 3.8569 9.7270

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