GENERAL INFO

Title: c120_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93038
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: -4572.56078553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -0.0635 0.6310 0.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.7692 -653.2436 -656.6330 -0.0361 -0.0295 0.6109

JOB |

Energies

Energy Value Units
SCF Done: -4572.56078553 Eh
Zero-point correction 0.751178 Eh
Thermal correction to Energy 0.794482 Eh
Thermal correction to Enthalpy 0.795426 Eh
Thermal correction to Gibbs Free Energy 0.689202 Eh
Sum of electronic and zero-point Energies -4571.809608 Eh
Sum of electronic and thermal Energies -4571.766304 Eh
Sum of electronic and thermal Enthalpies -4571.765360 Eh
Sum of electronic and thermal Free Energies -4571.871584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -0.0636 0.6310 0.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.7693 -653.2431 -656.6323 -0.0361 -0.0296 0.6107

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