GENERAL INFO

Title: tsc120cn_4c_dissoc_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92635
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: -4665.51992273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.8701 17.9248 -0.5103 33.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-881.0722 -783.8394 -678.1035 -130.0600 1.5410 -2.1438

JOB |

Energies

Energy Value Units
SCF Done: -4665.51980679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.3884 17.1247 -0.6322 33.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-877.1872 -779.5451 -678.9826 -123.9199 2.1639 -2.0884

JOB |

Energies

Energy Value Units
SCF Done: -4665.51980679 Eh
Zero-point correction 0.756944 Eh
Thermal correction to Energy 0.803168 Eh
Thermal correction to Enthalpy 0.804112 Eh
Thermal correction to Gibbs Free Energy 0.689962 Eh
Sum of electronic and zero-point Energies -4664.762863 Eh
Sum of electronic and thermal Energies -4664.716639 Eh
Sum of electronic and thermal Enthalpies -4664.715695 Eh
Sum of electronic and thermal Free Energies -4664.829845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.3884 17.1246 -0.6322 33.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-877.1878 -779.5453 -678.9833 -123.9198 2.1642 -2.0884

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