GENERAL INFO

Title: /DCM/TS_DCM ch3seh-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33234
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NSe
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2498.08465168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 -1.3963 -0.5722 2.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4112 -37.3788 -38.5787 -4.1224 -9.9525 1.1380

JOB |

Energies

Energy Value Units
SCF Done: -2498.08465168 Eh
Zero-point correction 0.064604 Eh
Thermal correction to Energy 0.071495 Eh
Thermal correction to Enthalpy 0.072439 Eh
Thermal correction to Gibbs Free Energy 0.033818 Eh
Sum of electronic and zero-point Energies -2498.020048 Eh
Sum of electronic and thermal Energies -2498.013157 Eh
Sum of electronic and thermal Enthalpies -2498.012212 Eh
Sum of electronic and thermal Free Energies -2498.050834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 -1.3963 -0.5722 2.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4113 -37.3788 -38.5787 -4.1224 -9.9525 1.1380

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