GENERAL INFO

Title: ch3nc5h5-ph2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66952
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H10NP
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: -630.773793110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8047 -1.1887 0.0024 16.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8978 -50.7501 -60.4434 5.0212 -0.0320 1.3897

JOB |

Energies

Energy Value Units
SCF Done: -630.773793110 Eh
Zero-point correction 0.141798 Eh
Thermal correction to Energy 0.151628 Eh
Thermal correction to Enthalpy 0.152572 Eh
Thermal correction to Gibbs Free Energy 0.105307 Eh
Sum of electronic and zero-point Energies -630.631995 Eh
Sum of electronic and thermal Energies -630.622165 Eh
Sum of electronic and thermal Enthalpies -630.621221 Eh
Sum of electronic and thermal Free Energies -630.668486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8047 -1.1887 0.0024 16.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8978 -50.7501 -60.4434 5.0211 -0.0320 1.3897

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