GENERAL INFO

Title: c120cn_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93022
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: -4665.53435843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6686 7.6259 -0.6559 13.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-770.6172 -733.9677 -690.5725 -20.7017 0.5795 -0.2393

JOB |

Energies

Energy Value Units
SCF Done: -4665.53435842 Eh
Zero-point correction 0.757977 Eh
Thermal correction to Energy 0.804098 Eh
Thermal correction to Enthalpy 0.805042 Eh
Thermal correction to Gibbs Free Energy 0.691719 Eh
Sum of electronic and zero-point Energies -4664.776382 Eh
Sum of electronic and thermal Energies -4664.730260 Eh
Sum of electronic and thermal Enthalpies -4664.729316 Eh
Sum of electronic and thermal Free Energies -4664.842640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6687 7.6259 -0.6559 13.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-770.6178 -733.9678 -690.5725 -20.7016 0.5795 -0.2392

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