GENERAL INFO

Title: /Water/TS_water ch3nh2-i-ts_6311+Gd-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32361
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5IN
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: -107.353382266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9036 -2.3039 2.3378 5.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9860 -40.7313 -40.3453 9.5600 -7.4743 2.6012

JOB |

Energies

Energy Value Units
SCF Done: -107.353382266 Eh
Zero-point correction 0.057048 Eh
Thermal correction to Energy 0.063443 Eh
Thermal correction to Enthalpy 0.064387 Eh
Thermal correction to Gibbs Free Energy 0.025948 Eh
Sum of electronic and zero-point Energies -107.296334 Eh
Sum of electronic and thermal Energies -107.289939 Eh
Sum of electronic and thermal Enthalpies -107.288995 Eh
Sum of electronic and thermal Free Energies -107.327434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9036 -2.3039 2.3378 5.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9860 -40.7313 -40.3453 9.5600 -7.4743 2.6012

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