GENERAL INFO

Title: /Water/TS_water ch3c6h5-nch33-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33411
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H17N
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -446.042276898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6057 0.7617 0.4858 13.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6443 -66.4285 -72.5473 0.8910 0.8076 -0.1605

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Energies

Energy Value Units
SCF Done: -446.042276898 Eh
Zero-point correction 0.248085 Eh
Thermal correction to Energy 0.260775 Eh
Thermal correction to Enthalpy 0.261719 Eh
Thermal correction to Gibbs Free Energy 0.207061 Eh
Sum of electronic and zero-point Energies -445.794192 Eh
Sum of electronic and thermal Energies -445.781502 Eh
Sum of electronic and thermal Enthalpies -445.780558 Eh
Sum of electronic and thermal Free Energies -445.835216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6057 0.7617 0.4858 13.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6443 -66.4285 -72.5473 0.8910 0.8076 -0.1605

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