GENERAL INFO

Title: /Water/TS_water ch3nhcho-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32281
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5INO
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: -220.775429731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8339 -1.5785 -7.1064 7.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1092 -64.1374 -64.5517 16.1956 10.7932 -8.9877

JOB |

Energies

Energy Value Units
SCF Done: -220.775429731 Eh
Zero-point correction 0.069904 Eh
Thermal correction to Energy 0.077249 Eh
Thermal correction to Enthalpy 0.078193 Eh
Thermal correction to Gibbs Free Energy 0.034956 Eh
Sum of electronic and zero-point Energies -220.705525 Eh
Sum of electronic and thermal Energies -220.698181 Eh
Sum of electronic and thermal Enthalpies -220.697237 Eh
Sum of electronic and thermal Free Energies -220.740474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8339 -1.5785 -7.1064 7.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1092 -64.1374 -64.5517 16.1956 10.7932 -8.9877

Report data Creative Commons License
This HTML file Creative Commons License