GENERAL INFO

Title: ch3nch-ph2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66955
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NP
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: -475.840051373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0296 1.6040 0.4423 17.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6214 -35.5355 -34.0439 -2.6028 -4.0134 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -475.840051373 Eh
Zero-point correction 0.068563 Eh
Thermal correction to Energy 0.076622 Eh
Thermal correction to Enthalpy 0.077566 Eh
Thermal correction to Gibbs Free Energy 0.035667 Eh
Sum of electronic and zero-point Energies -475.771488 Eh
Sum of electronic and thermal Energies -475.763429 Eh
Sum of electronic and thermal Enthalpies -475.762485 Eh
Sum of electronic and thermal Free Energies -475.804384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0296 1.6040 0.4423 17.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6214 -35.5355 -34.0439 -2.6028 -4.0134 0.0029

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