GENERAL INFO

Title: /Water/TS_water ch3nch33-seh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32296
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NSe
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: -2616.56769088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5434 2.3064 -2.8673 12.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1199 -53.0288 -55.1589 4.8210 -6.0628 -0.8877

JOB |

Energies

Energy Value Units
SCF Done: -2616.56769088 Eh
Zero-point correction 0.166298 Eh
Thermal correction to Energy 0.176355 Eh
Thermal correction to Enthalpy 0.177299 Eh
Thermal correction to Gibbs Free Energy 0.130480 Eh
Sum of electronic and zero-point Energies -2616.401393 Eh
Sum of electronic and thermal Energies -2616.391336 Eh
Sum of electronic and thermal Enthalpies -2616.390392 Eh
Sum of electronic and thermal Free Energies -2616.437211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5434 2.3064 -2.8673 12.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1199 -53.0288 -55.1589 4.8210 -6.0628 -0.8877

Report data Creative Commons License
This HTML file Creative Commons License