GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33526
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H14AsN
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2451.46503668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9965 -1.4835 1.0018 14.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5759 -52.3725 -54.2033 2.4315 -4.4447 0.6346

JOB |

Energies

Energy Value Units
SCF Done: -2451.46503668 Eh
Zero-point correction 0.173173 Eh
Thermal correction to Energy 0.183842 Eh
Thermal correction to Enthalpy 0.184787 Eh
Thermal correction to Gibbs Free Energy 0.136481 Eh
Sum of electronic and zero-point Energies -2451.291864 Eh
Sum of electronic and thermal Energies -2451.281194 Eh
Sum of electronic and thermal Enthalpies -2451.280250 Eh
Sum of electronic and thermal Free Energies -2451.328556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9965 -1.4835 1.0018 14.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5759 -52.3725 -54.2033 2.4315 -4.4447 0.6346

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