GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33344
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21N2
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -388.810747188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9696 0.4033 0.2531 1.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1895 -53.8245 -53.6075 -1.4137 2.6162 -0.1901

JOB |

Energies

Energy Value Units
SCF Done: -388.810747188 Eh
Zero-point correction 0.284568 Eh
Thermal correction to Energy 0.297569 Eh
Thermal correction to Enthalpy 0.298513 Eh
Thermal correction to Gibbs Free Energy 0.246602 Eh
Sum of electronic and zero-point Energies -388.526179 Eh
Sum of electronic and thermal Energies -388.513178 Eh
Sum of electronic and thermal Enthalpies -388.512234 Eh
Sum of electronic and thermal Free Energies -388.564145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9696 0.4033 0.2531 1.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1895 -53.8245 -53.6075 -1.4137 2.6162 -0.1901

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