GENERAL INFO

Title: /Water/TS_water ch3ash2-nch33-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32394
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2451.45872460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8869 -1.4849 1.0267 14.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2476 -52.4087 -54.2582 2.5570 -4.5732 0.6860

JOB |

Energies

Energy Value Units
SCF Done: -2451.45872460 Eh
Zero-point correction 0.173186 Eh
Thermal correction to Energy 0.183838 Eh
Thermal correction to Enthalpy 0.184782 Eh
Thermal correction to Gibbs Free Energy 0.136592 Eh
Sum of electronic and zero-point Energies -2451.285539 Eh
Sum of electronic and thermal Energies -2451.274887 Eh
Sum of electronic and thermal Enthalpies -2451.273943 Eh
Sum of electronic and thermal Free Energies -2451.322133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8869 -1.4849 1.0267 14.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2476 -52.4087 -54.2582 2.5570 -4.5732 0.6860

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