GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-nhcho-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33530
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7AsNO
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: -2446.39230165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9350 -2.3828 -2.1975 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9891 -51.4319 -53.7313 -6.3819 -20.2918 -3.6201

JOB |

Energies

Energy Value Units
SCF Done: -2446.39230165 Eh
Zero-point correction 0.083772 Eh
Thermal correction to Energy 0.092459 Eh
Thermal correction to Enthalpy 0.093403 Eh
Thermal correction to Gibbs Free Energy 0.048546 Eh
Sum of electronic and zero-point Energies -2446.308529 Eh
Sum of electronic and thermal Energies -2446.299843 Eh
Sum of electronic and thermal Enthalpies -2446.298899 Eh
Sum of electronic and thermal Free Energies -2446.343755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9350 -2.3828 -2.1975 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9891 -51.4319 -53.7313 -6.3819 -20.2918 -3.6201

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