GENERAL INFO

Title: tsc60cn_attack3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92795
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

JOB |

Energies

Energy Value Units
SCF Done: -4665.53231556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1289 8.2860 -0.7112 9.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.6783 -737.9100 -688.2288 -27.7258 2.9889 0.0522

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Energies

Energy Value Units
SCF Done: -4665.53109040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0881 8.0977 -0.6005 8.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.4419 -736.6933 -688.9338 -25.5168 1.9065 -0.5011

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Energies

Energy Value Units
SCF Done: -4665.53109040 Eh
Zero-point correction 0.756625 Eh
Thermal correction to Energy 0.802623 Eh
Thermal correction to Enthalpy 0.803567 Eh
Thermal correction to Gibbs Free Energy 0.689425 Eh
Sum of electronic and zero-point Energies -4664.774465 Eh
Sum of electronic and thermal Energies -4664.728467 Eh
Sum of electronic and thermal Enthalpies -4664.727523 Eh
Sum of electronic and thermal Free Energies -4664.841665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0880 8.0977 -0.6005 8.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.4427 -736.6933 -688.9337 -25.5167 1.9066 -0.5008

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