GENERAL INFO

Title: c60hcn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93000
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61HN
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: -2379.73534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.3988 -3.4332 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.9749 -334.0269 -370.9562 -0.0006 -0.0017 8.5921

JOB |

Energies

Energy Value Units
SCF Done: -2379.73534032 Eh
Zero-point correction 0.396332 Eh
Thermal correction to Energy 0.419506 Eh
Thermal correction to Enthalpy 0.420450 Eh
Thermal correction to Gibbs Free Energy 0.350709 Eh
Sum of electronic and zero-point Energies -2379.339009 Eh
Sum of electronic and thermal Energies -2379.315835 Eh
Sum of electronic and thermal Enthalpies -2379.314890 Eh
Sum of electronic and thermal Free Energies -2379.384631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.3989 -3.4332 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.9749 -334.0272 -370.9558 -0.0006 -0.0017 8.5920

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