GENERAL INFO

Title: /Water/TS_water ch3ash2-nh2-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32395
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7AsN
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2332.98820043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4982 1.5420 1.0789 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5333 -41.0723 -37.6503 12.9977 -4.2793 1.5690

JOB |

Energies

Energy Value Units
SCF Done: -2332.98820043 Eh
Zero-point correction 0.072057 Eh
Thermal correction to Energy 0.079264 Eh
Thermal correction to Enthalpy 0.080208 Eh
Thermal correction to Gibbs Free Energy 0.041022 Eh
Sum of electronic and zero-point Energies -2332.916143 Eh
Sum of electronic and thermal Energies -2332.908936 Eh
Sum of electronic and thermal Enthalpies -2332.907992 Eh
Sum of electronic and thermal Free Energies -2332.947179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4982 1.5420 1.0789 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5333 -41.0723 -37.6503 12.9977 -4.2793 1.5690

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