GENERAL INFO

Title: /Water/TS_water ch3nh2-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32359
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10NO
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: -250.406860866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 -0.3048 0.5426 0.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4582 -38.3447 -48.7131 5.1586 -15.6895 4.5217

JOB |

Energies

Energy Value Units
SCF Done: -250.406860866 Eh
Zero-point correction 0.128349 Eh
Thermal correction to Energy 0.136624 Eh
Thermal correction to Enthalpy 0.137568 Eh
Thermal correction to Gibbs Free Energy 0.095929 Eh
Sum of electronic and zero-point Energies -250.278512 Eh
Sum of electronic and thermal Energies -250.270237 Eh
Sum of electronic and thermal Enthalpies -250.269292 Eh
Sum of electronic and thermal Free Energies -250.310932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 -0.3048 0.5426 0.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4582 -38.3447 -48.7131 5.1586 -15.6895 4.5217

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