GENERAL INFO

Title: c120cn_2_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93023
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -4665.54039264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4277 2.4287 -1.1420 15.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-775.3131 -712.3605 -688.7246 -0.4554 -2.1293 2.1995

JOB |

Energies

Energy Value Units
SCF Done: -4665.54039264 Eh
Zero-point correction 0.758640 Eh
Thermal correction to Energy 0.804621 Eh
Thermal correction to Enthalpy 0.805565 Eh
Thermal correction to Gibbs Free Energy 0.692686 Eh
Sum of electronic and zero-point Energies -4664.781753 Eh
Sum of electronic and thermal Energies -4664.735772 Eh
Sum of electronic and thermal Enthalpies -4664.734827 Eh
Sum of electronic and thermal Free Energies -4664.847706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4275 2.4286 -1.1420 15.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-775.3102 -712.3596 -688.7238 -0.4555 -2.1287 2.1989

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