GENERAL INFO

Title: ch3nh3-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35088
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6IN
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -107.880027739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2513 1.0000 -1.7332 11.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4519 -35.3074 -35.7859 -0.1094 -2.0036 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -107.880027739 Eh
Zero-point correction 0.073486 Eh
Thermal correction to Energy 0.079584 Eh
Thermal correction to Enthalpy 0.080528 Eh
Thermal correction to Gibbs Free Energy 0.042900 Eh
Sum of electronic and zero-point Energies -107.806542 Eh
Sum of electronic and thermal Energies -107.800444 Eh
Sum of electronic and thermal Enthalpies -107.799500 Eh
Sum of electronic and thermal Free Energies -107.837128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2513 1.0000 -1.7332 11.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4519 -35.3074 -35.7859 -0.1094 -2.0036 0.0237

Report data Creative Commons License
This HTML file Creative Commons License