GENERAL INFO

Title: /DCM/TS_DCM ch3nh2-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33502
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7N2
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: -151.851536489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6086 0.4390 2.3637 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9933 -27.4859 -24.3401 11.9277 -4.6650 1.9964

JOB |

Energies

Energy Value Units
SCF Done: -151.851536489 Eh
Zero-point correction 0.082865 Eh
Thermal correction to Energy 0.088891 Eh
Thermal correction to Enthalpy 0.089835 Eh
Thermal correction to Gibbs Free Energy 0.055563 Eh
Sum of electronic and zero-point Energies -151.768672 Eh
Sum of electronic and thermal Energies -151.762646 Eh
Sum of electronic and thermal Enthalpies -151.761702 Eh
Sum of electronic and thermal Free Energies -151.795974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6086 0.4390 2.3637 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9933 -27.4859 -24.3401 11.9277 -4.6650 1.9964

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