GENERAL INFO

Title: ch3nh3-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35184
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7NO
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: -172.273472349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3205 2.1116 -3.9581 12.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4159 -20.2841 -21.5895 2.0643 -5.9387 0.0591

JOB |

Energies

Energy Value Units
SCF Done: -172.273472349 Eh
Zero-point correction 0.087134 Eh
Thermal correction to Energy 0.093042 Eh
Thermal correction to Enthalpy 0.093986 Eh
Thermal correction to Gibbs Free Energy 0.059720 Eh
Sum of electronic and zero-point Energies -172.186339 Eh
Sum of electronic and thermal Energies -172.180431 Eh
Sum of electronic and thermal Enthalpies -172.179486 Eh
Sum of electronic and thermal Free Energies -172.213753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3205 2.1116 -3.9581 12.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4159 -20.2841 -21.5895 2.0643 -5.9387 0.0591

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