GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33515
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H10N
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: -327.575443791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6064 -3.4112 0.5241 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5283 -57.1315 -56.5326 12.1608 -1.5455 -0.3628

JOB |

Energies

Energy Value Units
SCF Done: -327.575443791 Eh
Zero-point correction 0.147021 Eh
Thermal correction to Energy 0.156167 Eh
Thermal correction to Enthalpy 0.157111 Eh
Thermal correction to Gibbs Free Energy 0.111726 Eh
Sum of electronic and zero-point Energies -327.428423 Eh
Sum of electronic and thermal Energies -327.419277 Eh
Sum of electronic and thermal Enthalpies -327.418333 Eh
Sum of electronic and thermal Free Energies -327.463718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6064 -3.4112 0.5241 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5283 -57.1315 -56.5326 12.1608 -1.5455 -0.3628

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