GENERAL INFO

Title: c120_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93039
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: -4572.52803492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 0.0687 0.0003 0.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.2778 -652.4118 -654.1551 0.0339 0.0159 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -4572.52803492 Eh
Zero-point correction 0.750235 Eh
Thermal correction to Energy 0.793665 Eh
Thermal correction to Enthalpy 0.794610 Eh
Thermal correction to Gibbs Free Energy 0.688270 Eh
Sum of electronic and zero-point Energies -4571.777800 Eh
Sum of electronic and thermal Energies -4571.734370 Eh
Sum of electronic and thermal Enthalpies -4571.733425 Eh
Sum of electronic and thermal Free Energies -4571.839765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1508 0.0688 0.0002 0.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.2782 -652.4112 -654.1567 0.0343 0.0155 0.0016

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