GENERAL INFO

Title: /Water/TS_water ch3nch33-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32367
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12ClN
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: -674.665729337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9912 0.8876 -1.5397 10.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5125 -46.0025 -46.4363 -0.0618 -1.8516 0.0256

JOB |

Energies

Energy Value Units
SCF Done: -674.665729337 Eh
Zero-point correction 0.159938 Eh
Thermal correction to Energy 0.168946 Eh
Thermal correction to Enthalpy 0.169890 Eh
Thermal correction to Gibbs Free Energy 0.126192 Eh
Sum of electronic and zero-point Energies -674.505791 Eh
Sum of electronic and thermal Energies -674.496783 Eh
Sum of electronic and thermal Enthalpies -674.495839 Eh
Sum of electronic and thermal Free Energies -674.539537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9912 0.8876 -1.5397 10.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5125 -46.0025 -46.4363 -0.0618 -1.8516 0.0256

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