GENERAL INFO

Title: /Water/TS_water ch3oh-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32422
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NO
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: -171.770197475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6558 -3.4394 -2.0831 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9897 -21.2644 -24.8935 2.7459 -5.5767 -1.0669

JOB |

Energies

Energy Value Units
SCF Done: -171.770197475 Eh
Zero-point correction 0.070865 Eh
Thermal correction to Energy 0.076801 Eh
Thermal correction to Enthalpy 0.077746 Eh
Thermal correction to Gibbs Free Energy 0.043618 Eh
Sum of electronic and zero-point Energies -171.699332 Eh
Sum of electronic and thermal Energies -171.693396 Eh
Sum of electronic and thermal Enthalpies -171.692452 Eh
Sum of electronic and thermal Free Energies -171.726579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6558 -3.4394 -2.0831 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9897 -21.2644 -24.8935 2.7459 -5.5767 -1.0669

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