GENERAL INFO

Title: tsc120cn_2c_dissoc_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92812
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] (calculation did not converge)

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

JOB |

Energies

Energy Value Units
SCF Done: -4665.52344274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9581 10.4068 -3.4809 14.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-746.2410 -735.5709 -687.0017 -1.8839 7.9354 7.7893

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Energies

Energy Value Units
SCF Done: -4665.52121884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1065 12.8403 -3.0779 14.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-733.6282 -746.3869 -683.5943 -2.9403 5.7103 8.6754

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Energies

Energy Value Units
SCF Done: -4665.52121884 Eh
Zero-point correction 0.756908 Eh
Thermal correction to Energy 0.803016 Eh
Thermal correction to Enthalpy 0.803960 Eh
Thermal correction to Gibbs Free Energy 0.690775 Eh
Sum of electronic and zero-point Energies -4664.764311 Eh
Sum of electronic and thermal Energies -4664.718203 Eh
Sum of electronic and thermal Enthalpies -4664.717258 Eh
Sum of electronic and thermal Free Energies -4664.830444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1065 12.8403 -3.0780 14.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-733.6286 -746.3873 -683.5943 -2.9406 5.7105 8.6753

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