GENERAL INFO

Title: c120cn_2c_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93030
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: -4665.54068231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0426 5.5490 -2.0612 12.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-779.5476 -716.7714 -691.0428 -2.2579 8.6668 1.2290

JOB |

Energies

Energy Value Units
SCF Done: -4665.54068231 Eh
Zero-point correction 0.759251 Eh
Thermal correction to Energy 0.804815 Eh
Thermal correction to Enthalpy 0.805759 Eh
Thermal correction to Gibbs Free Energy 0.695213 Eh
Sum of electronic and zero-point Energies -4664.781431 Eh
Sum of electronic and thermal Energies -4664.735868 Eh
Sum of electronic and thermal Enthalpies -4664.734924 Eh
Sum of electronic and thermal Free Energies -4664.845469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0426 5.5490 -2.0612 12.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-779.5470 -716.7716 -691.0423 -2.2577 8.6666 1.2287

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