GENERAL INFO

Title: ch3nh3-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35178
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H15N2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -270.850906953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 0.4361 0.2053 0.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5711 -35.2154 -35.0083 -1.4554 2.5936 -0.1997

JOB |

Energies

Energy Value Units
SCF Done: -270.850906953 Eh
Zero-point correction 0.199508 Eh
Thermal correction to Energy 0.209033 Eh
Thermal correction to Enthalpy 0.209977 Eh
Thermal correction to Gibbs Free Energy 0.166471 Eh
Sum of electronic and zero-point Energies -270.651399 Eh
Sum of electronic and thermal Energies -270.641874 Eh
Sum of electronic and thermal Enthalpies -270.640930 Eh
Sum of electronic and thermal Free Energies -270.684436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 0.4361 0.2053 0.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5711 -35.2154 -35.0083 -1.4554 2.5936 -0.1997

Report data Creative Commons License
This HTML file Creative Commons License