GENERAL INFO

Title: /Water/TS_water ch3nhcho-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33456
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H10NO2
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: -363.824655226

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4616 2.2655 -8.7940 9.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1895 -61.1500 -61.7115 13.6319 7.5819 -4.7616

JOB |

Energies

Energy Value Units
SCF Done: -363.824655226
Zero-point correction 0.140111 Eh
Thermal correction to Energy 0.149867 Eh
Thermal correction to Enthalpy 0.150811 Eh
Thermal correction to Gibbs Free Energy 0.103961 Eh
Sum of electronic and zero-point Energies -363.684545 Eh
Sum of electronic and thermal Energies -363.674789 Eh
Sum of electronic and thermal Enthalpies -363.673845 Eh
Sum of electronic and thermal Free Energies -363.720694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4616 2.2655 -8.7940 9.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1895 -61.1500 -61.7115 13.6319 7.5819 -4.7616

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