GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33293
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H14NP
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: -556.956663182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0198 -1.3744 1.6418 14.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0853 -47.2259 -49.8856 1.9397 -5.9579 0.5817

JOB |

Energies

Energy Value Units
SCF Done: -556.956663182 Eh
Zero-point correction 0.175055 Eh
Thermal correction to Energy 0.185505 Eh
Thermal correction to Enthalpy 0.186449 Eh
Thermal correction to Gibbs Free Energy 0.139558 Eh
Sum of electronic and zero-point Energies -556.781608 Eh
Sum of electronic and thermal Energies -556.771158 Eh
Sum of electronic and thermal Enthalpies -556.770214 Eh
Sum of electronic and thermal Free Energies -556.817105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0198 -1.3744 1.6418 14.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0853 -47.2259 -49.8856 1.9397 -5.9579 0.5817

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