GENERAL INFO

Title: c120_c_radan_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93017
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C120
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

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: -4572.70486618 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.8388 -685.4174 -796.0658 -0.0071 0.0021 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -4572.70486621 Eh
Zero-point correction 0.745594 Eh
Thermal correction to Energy 0.788953 Eh
Thermal correction to Enthalpy 0.789897 Eh
Thermal correction to Gibbs Free Energy 0.683103 Eh
Sum of electronic and zero-point Energies -4571.959272 Eh
Sum of electronic and thermal Energies -4571.915914 Eh
Sum of electronic and thermal Enthalpies -4571.914969 Eh
Sum of electronic and thermal Free Energies -4572.021763 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.8388 -685.4174 -796.0655 -0.0072 0.0021 0.0015

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