GENERAL INFO

Title: c120cn_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93020
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: -4665.55175844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.6363 2.3118 -1.8378 31.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-942.5560 -688.3842 -685.8973 -22.7393 15.5952 -0.1718

JOB |

Energies

Energy Value Units
SCF Done: -4665.55175844 Eh
Zero-point correction 0.758163 Eh
Thermal correction to Energy 0.804766 Eh
Thermal correction to Enthalpy 0.805710 Eh
Thermal correction to Gibbs Free Energy 0.685633 Eh
Sum of electronic and zero-point Energies -4664.793595 Eh
Sum of electronic and thermal Energies -4664.746993 Eh
Sum of electronic and thermal Enthalpies -4664.746048 Eh
Sum of electronic and thermal Free Energies -4664.866126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.6363 2.3118 -1.8379 31.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-942.5573 -688.3844 -685.8979 -22.7391 15.5956 -0.1719

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