GENERAL INFO

Title: c120_prec_radan_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93015
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: -4572.68793691 Eh

Spin

S^2

S**2 before annihilation = 0.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0511 0.3790 -0.9432 1.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.6534 -682.3865 -681.1155 -1.9307 -0.7075 -0.6666

JOB |

Energies

Energy Value Units
SCF Done: -4572.68793691 Eh
Zero-point correction 0.747779 Eh
Thermal correction to Energy 0.791709 Eh
Thermal correction to Enthalpy 0.792654 Eh
Thermal correction to Gibbs Free Energy 0.682962 Eh
Sum of electronic and zero-point Energies -4571.940158 Eh
Sum of electronic and thermal Energies -4571.896228 Eh
Sum of electronic and thermal Enthalpies -4571.895283 Eh
Sum of electronic and thermal Free Energies -4572.004974 Eh

Spin

S^2

S**2 before annihilation = 0.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0511 0.3791 -0.9431 1.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.6541 -682.3866 -681.1155 -1.9308 -0.7071 -0.6666

Report data Creative Commons License
This HTML file Creative Commons License