GENERAL INFO

Title: c60cn_nasalt_dmf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93004
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C64H7N2ONa
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: -2790.05258292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8386 2.1152 19.6895 19.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.9083 -398.5166 -259.1468 4.7249 5.8575 11.8533

JOB |

Energies

Energy Value Units
SCF Done: -2790.05258292 Eh
Zero-point correction 0.488016 Eh
Thermal correction to Energy 0.521320 Eh
Thermal correction to Enthalpy 0.522264 Eh
Thermal correction to Gibbs Free Energy 0.427209 Eh
Sum of electronic and zero-point Energies -2789.564567 Eh
Sum of electronic and thermal Energies -2789.531263 Eh
Sum of electronic and thermal Enthalpies -2789.530319 Eh
Sum of electronic and thermal Free Energies -2789.625374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8386 2.1152 19.6895 19.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.9081 -398.5166 -259.1467 4.7249 5.8575 11.8533

Report data Creative Commons License
This HTML file Creative Commons License