GENERAL INFO

Title: ch3c6h4ome-nh3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67081
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H13NO
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -442.648577745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4259 3.1743 -0.8203 13.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9646 -58.9215 -65.2840 -9.3762 -3.3849 -0.1986

JOB |

Energies

Energy Value Units
SCF Done: -442.648577745 Eh
Zero-point correction 0.195709 Eh
Thermal correction to Energy 0.207519 Eh
Thermal correction to Enthalpy 0.208463 Eh
Thermal correction to Gibbs Free Energy 0.155864 Eh
Sum of electronic and zero-point Energies -442.452868 Eh
Sum of electronic and thermal Energies -442.441059 Eh
Sum of electronic and thermal Enthalpies -442.440115 Eh
Sum of electronic and thermal Free Energies -442.492714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4259 3.1743 -0.8203 13.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9646 -58.9215 -65.2840 -9.3762 -3.3849 -0.1986

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