GENERAL INFO

Title: /Water/TS_water ch3ph2-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32314
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5NP
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -475.405537179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 -0.9086 1.3040 3.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6493 -39.8567 -38.8104 11.5773 -6.6890 2.8896

JOB |

Energies

Energy Value Units
SCF Done: -475.405537179 Eh
Zero-point correction 0.057397 Eh
Thermal correction to Energy 0.064947 Eh
Thermal correction to Enthalpy 0.065891 Eh
Thermal correction to Gibbs Free Energy 0.025196 Eh
Sum of electronic and zero-point Energies -475.348140 Eh
Sum of electronic and thermal Energies -475.340590 Eh
Sum of electronic and thermal Enthalpies -475.339646 Eh
Sum of electronic and thermal Free Energies -475.380342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 -0.9086 1.3040 3.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6493 -39.8567 -38.8104 11.5773 -6.6890 2.8896

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