GENERAL INFO

Title: /Water/TS_water ch3c6h5-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33410
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -327.576181073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1875 2.3751 0.4216 10.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4786 -53.0798 -56.7539 11.3814 1.7124 -0.4365

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Energies

Energy Value Units
SCF Done: -327.576181073 Eh
Zero-point correction 0.147083 Eh
Thermal correction to Energy 0.156311 Eh
Thermal correction to Enthalpy 0.157255 Eh
Thermal correction to Gibbs Free Energy 0.110857 Eh
Sum of electronic and zero-point Energies -327.429098 Eh
Sum of electronic and thermal Energies -327.419870 Eh
Sum of electronic and thermal Enthalpies -327.418926 Eh
Sum of electronic and thermal Free Energies -327.465324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1875 2.3751 0.4216 10.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4786 -53.0798 -56.7539 11.3814 1.7124 -0.4365

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