GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33348
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NO
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -290.233325537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0926 3.0019 -3.1540 11.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3671 -38.5547 -39.9229 4.0889 -4.0848 0.3163

JOB |

Energies

Energy Value Units
SCF Done: -290.233325537 Eh
Zero-point correction 0.172151 Eh
Thermal correction to Energy 0.181337 Eh
Thermal correction to Enthalpy 0.182281 Eh
Thermal correction to Gibbs Free Energy 0.139456 Eh
Sum of electronic and zero-point Energies -290.061175 Eh
Sum of electronic and thermal Energies -290.051988 Eh
Sum of electronic and thermal Enthalpies -290.051044 Eh
Sum of electronic and thermal Free Energies -290.093869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0926 3.0019 -3.1540 11.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3671 -38.5547 -39.9229 4.0889 -4.0848 0.3163

Report data Creative Commons License
This HTML file Creative Commons License