GENERAL INFO

Title: ch3nh3-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35174
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6N2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -189.305397747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6670 1.2351 -2.1238 14.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8702 -24.3911 -25.0270 0.3814 -3.4929 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -189.305397747 Eh
Zero-point correction 0.082099 Eh
Thermal correction to Energy 0.088671 Eh
Thermal correction to Enthalpy 0.089615 Eh
Thermal correction to Gibbs Free Energy 0.052809 Eh
Sum of electronic and zero-point Energies -189.223299 Eh
Sum of electronic and thermal Energies -189.216727 Eh
Sum of electronic and thermal Enthalpies -189.215782 Eh
Sum of electronic and thermal Free Energies -189.252588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6670 1.2351 -2.1238 14.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8701 -24.3911 -25.0270 0.3814 -3.4929 0.0760

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