GENERAL INFO

Title: /Water/TS_water ch3ooh-nch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32248
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NO2
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: -365.409457616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8858 -3.9500 3.3048 12.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6823 -43.3665 -44.4950 6.7875 -0.1229 -1.3257

JOB |

Energies

Energy Value Units
SCF Done: -365.409457616 Eh
Zero-point correction 0.176509 Eh
Thermal correction to Energy 0.186841 Eh
Thermal correction to Enthalpy 0.187785 Eh
Thermal correction to Gibbs Free Energy 0.141558 Eh
Sum of electronic and zero-point Energies -365.232949 Eh
Sum of electronic and thermal Energies -365.222617 Eh
Sum of electronic and thermal Enthalpies -365.221673 Eh
Sum of electronic and thermal Free Energies -365.267900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8858 -3.9500 3.3048 12.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6823 -43.3665 -44.4950 6.7875 -0.1229 -1.3257

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