GENERAL INFO

Title: /Water/TS_water ch3nch33-nch33-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32371
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21N2
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: -388.803155920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9732 0.4035 0.2492 1.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4972 -54.0062 -53.8005 -1.3124 2.4508 -0.1799

JOB |

Energies

Energy Value Units
SCF Done: -388.803155920 Eh
Zero-point correction 0.284807 Eh
Thermal correction to Energy 0.297714 Eh
Thermal correction to Enthalpy 0.298658 Eh
Thermal correction to Gibbs Free Energy 0.247000 Eh
Sum of electronic and zero-point Energies -388.518349 Eh
Sum of electronic and thermal Energies -388.505442 Eh
Sum of electronic and thermal Enthalpies -388.504498 Eh
Sum of electronic and thermal Free Energies -388.556156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9732 0.4035 0.2492 1.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4972 -54.0062 -53.8005 -1.3124 2.4508 -0.1799

Report data Creative Commons License
This HTML file Creative Commons License