GENERAL INFO

Title: tsc120cn_2c_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92801
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
Calculation type: Geometry optimization TS
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: -4665.52336891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1775 4.6121 -1.7589 4.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-777.8296 -715.7398 -689.1748 -1.1534 4.2046 0.5128

JOB |

Energies

Energy Value Units
SCF Done: -4665.52336891 Eh
Zero-point correction 0.757411 Eh
Thermal correction to Energy 0.802945 Eh
Thermal correction to Enthalpy 0.803890 Eh
Thermal correction to Gibbs Free Energy 0.692863 Eh
Sum of electronic and zero-point Energies -4664.765958 Eh
Sum of electronic and thermal Energies -4664.720423 Eh
Sum of electronic and thermal Enthalpies -4664.719479 Eh
Sum of electronic and thermal Free Energies -4664.830506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1775 4.6121 -1.7589 4.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-777.8299 -715.7400 -689.1749 -1.1536 4.2048 0.5126

Report data Creative Commons License
This HTML file Creative Commons License