GENERAL INFO

Title: c120_d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93016
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: -4572.52935454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0009 -0.0004 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.3454 -652.3519 -653.7430 -0.0450 1.0711 0.4150

JOB |

Energies

Energy Value Units
SCF Done: -4572.52935454 Eh
Zero-point correction 0.750418 Eh
Thermal correction to Energy 0.793815 Eh
Thermal correction to Enthalpy 0.794759 Eh
Thermal correction to Gibbs Free Energy 0.688559 Eh
Sum of electronic and zero-point Energies -4571.778937 Eh
Sum of electronic and thermal Energies -4571.735539 Eh
Sum of electronic and thermal Enthalpies -4571.734595 Eh
Sum of electronic and thermal Free Energies -4571.840796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0009 -0.0004 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.3458 -652.3516 -653.7436 -0.0451 1.0711 0.4152

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