GENERAL INFO

Title: /Water/TS_water ch3nch33-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32375
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H14N2
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: -270.329964516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6301 3.8605 -0.8103 13.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0211 -41.5120 -37.6441 6.7198 0.8464 -0.2876

JOB |

Energies

Energy Value Units
SCF Done: -270.329964516 Eh
Zero-point correction 0.183573 Eh
Thermal correction to Energy 0.193075 Eh
Thermal correction to Enthalpy 0.194019 Eh
Thermal correction to Gibbs Free Energy 0.150655 Eh
Sum of electronic and zero-point Energies -270.146392 Eh
Sum of electronic and thermal Energies -270.136890 Eh
Sum of electronic and thermal Enthalpies -270.135945 Eh
Sum of electronic and thermal Free Energies -270.179309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6301 3.8605 -0.8103 13.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0211 -41.5120 -37.6441 6.7198 0.8464 -0.2876

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