GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33327
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5N2O
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: -302.190454687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3315 2.4122 -6.8275 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8605 -52.8854 -51.7818 21.4435 8.6156 -5.4486

JOB |

Energies

Energy Value Units
SCF Done: -302.190454687 Eh
Zero-point correction 0.077281 Eh
Thermal correction to Energy 0.085470 Eh
Thermal correction to Enthalpy 0.086414 Eh
Thermal correction to Gibbs Free Energy 0.043200 Eh
Sum of electronic and zero-point Energies -302.113174 Eh
Sum of electronic and thermal Energies -302.104985 Eh
Sum of electronic and thermal Enthalpies -302.104041 Eh
Sum of electronic and thermal Free Energies -302.147255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3315 2.4122 -6.8275 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8605 -52.8854 -51.7818 21.4435 8.6156 -5.4486

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