GENERAL INFO

Title: c120_c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93037
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C120
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: 0 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: -4572.59277571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0000 0.0000 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-653.1042 -653.8732 -659.1097 -0.1233 -0.0038 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -4572.59277571 Eh
Zero-point correction 0.752058 Eh
Thermal correction to Energy 0.795226 Eh
Thermal correction to Enthalpy 0.796170 Eh
Thermal correction to Gibbs Free Energy 0.690101 Eh
Sum of electronic and zero-point Energies -4571.840717 Eh
Sum of electronic and thermal Energies -4571.797550 Eh
Sum of electronic and thermal Enthalpies -4571.796606 Eh
Sum of electronic and thermal Free Energies -4571.902674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0000 -0.0001 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-653.1047 -653.8736 -659.1105 -0.1234 -0.0046 0.0277

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