GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33342
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12N2
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: -307.263958008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2620 1.2250 -2.0775 14.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0432 -43.0775 -43.7181 0.5584 -3.6029 0.0996

JOB |

Energies

Energy Value Units
SCF Done: -307.263958008 Eh
Zero-point correction 0.167034 Eh
Thermal correction to Energy 0.176977 Eh
Thermal correction to Enthalpy 0.177921 Eh
Thermal correction to Gibbs Free Energy 0.132198 Eh
Sum of electronic and zero-point Energies -307.096924 Eh
Sum of electronic and thermal Energies -307.086981 Eh
Sum of electronic and thermal Enthalpies -307.086037 Eh
Sum of electronic and thermal Free Energies -307.131760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2620 1.2250 -2.0775 14.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0432 -43.0775 -43.7181 0.5584 -3.6029 0.0996

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