GENERAL INFO

Title: ch3nhc-ph2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66954
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H9NP
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: -592.161707734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 1.1392 0.2201 1.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7140 -56.4145 -59.3592 -4.7589 -1.3121 1.2026

JOB |

Energies

Energy Value Units
SCF Done: -592.161707734 Eh
Zero-point correction 0.121261 Eh
Thermal correction to Energy 0.130545 Eh
Thermal correction to Enthalpy 0.131489 Eh
Thermal correction to Gibbs Free Energy 0.085210 Eh
Sum of electronic and zero-point Energies -592.040447 Eh
Sum of electronic and thermal Energies -592.031163 Eh
Sum of electronic and thermal Enthalpies -592.030218 Eh
Sum of electronic and thermal Free Energies -592.076498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 1.1392 0.2201 1.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7140 -56.4145 -59.3592 -4.7589 -1.3121 1.2026

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