GENERAL INFO

Title: c120cn_3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92652
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: -4665.54918207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0451 9.4252 -1.6538 19.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.2176 -744.0572 -689.4062 -29.4468 8.8468 4.8623

JOB |

Energies

Energy Value Units
SCF Done: -4665.54918207 Eh
Zero-point correction 0.758843 Eh
Thermal correction to Energy 0.804536 Eh
Thermal correction to Enthalpy 0.805481 Eh
Thermal correction to Gibbs Free Energy 0.694420 Eh
Sum of electronic and zero-point Energies -4664.790339 Eh
Sum of electronic and thermal Energies -4664.744646 Eh
Sum of electronic and thermal Enthalpies -4664.743702 Eh
Sum of electronic and thermal Free Energies -4664.854762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0452 9.4252 -1.6538 19.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.2178 -744.0566 -689.4058 -29.4468 8.8465 4.8624

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