GENERAL INFO

Title: tsc120_dirc_radan_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92768
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C120
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 -1 2 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: -4572.67690746 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -0.7874 0.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-785.3400 -684.6104 -680.2643 0.2635 -0.0562 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -4572.67690746 Eh
Zero-point correction 0.746620 Eh
Thermal correction to Energy 0.790113 Eh
Thermal correction to Enthalpy 0.791057 Eh
Thermal correction to Gibbs Free Energy 0.682700 Eh
Sum of electronic and zero-point Energies -4571.930287 Eh
Sum of electronic and thermal Energies -4571.886794 Eh
Sum of electronic and thermal Enthalpies -4571.885850 Eh
Sum of electronic and thermal Free Energies -4571.994207 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -0.7875 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-785.3393 -684.6103 -680.2644 0.2639 -0.0561 0.0033

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