GENERAL INFO

Title: ch3nh3-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35179
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH8N2
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: -152.372739520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5775 3.8211 -1.4354 13.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5442 -23.6321 -19.2818 6.5572 -0.3259 0.3564

JOB |

Energies

Energy Value Units
SCF Done: -152.372739520 Eh
Zero-point correction 0.098454 Eh
Thermal correction to Energy 0.104692 Eh
Thermal correction to Enthalpy 0.105636 Eh
Thermal correction to Gibbs Free Energy 0.070763 Eh
Sum of electronic and zero-point Energies -152.274286 Eh
Sum of electronic and thermal Energies -152.268048 Eh
Sum of electronic and thermal Enthalpies -152.267103 Eh
Sum of electronic and thermal Free Energies -152.301977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5775 3.8211 -1.4354 13.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5442 -23.6321 -19.2818 6.5572 -0.3259 0.3564

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