GENERAL INFO

Title: /Water/TS_water ch3nch33-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32364
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21N2
Calculation type: Geometry optimization Minimum
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: -388.844863272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4726 3.3947 4.6456 13.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9659 -52.2315 -49.0059 -11.5098 -13.7001 2.7134

JOB |

Energies

Energy Value Units
SCF Done: -388.844863272 Eh
Zero-point correction 0.286784 Eh
Thermal correction to Energy 0.300438 Eh
Thermal correction to Enthalpy 0.301382 Eh
Thermal correction to Gibbs Free Energy 0.244716 Eh
Sum of electronic and zero-point Energies -388.558079 Eh
Sum of electronic and thermal Energies -388.544426 Eh
Sum of electronic and thermal Enthalpies -388.543482 Eh
Sum of electronic and thermal Free Energies -388.600148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4726 3.3947 4.6456 13.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9659 -52.2315 -49.0059 -11.5098 -13.7001 2.7134

Report data Creative Commons License
This HTML file Creative Commons License