GENERAL INFO

Title: /Water/TS_water ch3ph2-nch33-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32316
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -556.950920994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9099 -1.4088 1.6846 14.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8283 -47.3000 -49.9441 2.1745 -6.0463 0.6810

JOB |

Energies

Energy Value Units
SCF Done: -556.950920994 Eh
Zero-point correction 0.175153 Eh
Thermal correction to Energy 0.185555 Eh
Thermal correction to Enthalpy 0.186499 Eh
Thermal correction to Gibbs Free Energy 0.139814 Eh
Sum of electronic and zero-point Energies -556.775768 Eh
Sum of electronic and thermal Energies -556.765366 Eh
Sum of electronic and thermal Enthalpies -556.764422 Eh
Sum of electronic and thermal Free Energies -556.811107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9099 -1.4088 1.6846 14.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8283 -47.3000 -49.9441 2.1745 -6.0463 0.6810

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