GENERAL INFO

Title: ch3nh3-c6h5-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35171
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H11N
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: -328.093959691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9292 0.6743 -0.0000 13.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7920 -48.4001 -54.2190 -0.7547 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -328.093959691 Eh
Zero-point correction 0.163260 Eh
Thermal correction to Energy 0.172496 Eh
Thermal correction to Enthalpy 0.173441 Eh
Thermal correction to Gibbs Free Energy 0.127293 Eh
Sum of electronic and zero-point Energies -327.930700 Eh
Sum of electronic and thermal Energies -327.921463 Eh
Sum of electronic and thermal Enthalpies -327.920519 Eh
Sum of electronic and thermal Free Energies -327.966667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9292 0.6743 -0.0000 13.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7920 -48.4001 -54.2190 -0.7547 -0.0000 0.0001

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