GENERAL INFO

Title: c120cn_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93021
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

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: -4665.52615783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9411 7.2384 -0.7596 8.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-818.9038 -725.0865 -689.2005 -41.4365 2.2800 0.3410

JOB |

Energies

Energy Value Units
SCF Done: -4665.52615783 Eh
Zero-point correction 0.757320 Eh
Thermal correction to Energy 0.803572 Eh
Thermal correction to Enthalpy 0.804516 Eh
Thermal correction to Gibbs Free Energy 0.690840 Eh
Sum of electronic and zero-point Energies -4664.768838 Eh
Sum of electronic and thermal Energies -4664.722586 Eh
Sum of electronic and thermal Enthalpies -4664.721642 Eh
Sum of electronic and thermal Free Energies -4664.835318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9411 7.2385 -0.7596 8.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-818.9045 -725.0867 -689.2007 -41.4366 2.2801 0.3410

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