GENERAL INFO

Title: tsc120cn_2c_dissoc_an_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92811
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

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: -4665.47194322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0391 6.6872 -0.7032 8.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-778.3036 -727.3271 -687.5868 0.4918 3.7662 -0.8448

JOB |

Energies

Energy Value Units
SCF Done: -4665.50699405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4477 11.3152 -0.8427 12.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-745.9509 -744.4857 -682.2851 -1.1239 3.8145 -0.4791

JOB |

Energies

Energy Value Units
SCF Done: -4665.50699405 Eh
Zero-point correction 0.757270 Eh
Thermal correction to Energy 0.803320 Eh
Thermal correction to Enthalpy 0.804265 Eh
Thermal correction to Gibbs Free Energy 0.691361 Eh
Sum of electronic and zero-point Energies -4664.749724 Eh
Sum of electronic and thermal Energies -4664.703674 Eh
Sum of electronic and thermal Enthalpies -4664.702730 Eh
Sum of electronic and thermal Free Energies -4664.815633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4477 11.3152 -0.8426 12.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-745.9512 -744.4864 -682.2848 -1.1249 3.8144 -0.4796

Report data Creative Commons License
This HTML file Creative Commons License