GENERAL INFO

Title: ch3nh3-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35095
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -172.290881436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6836 2.3271 -4.0281 11.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0965 -19.8935 -21.2575 2.6688 -6.2386 0.0615

JOB |

Energies

Energy Value Units
SCF Done: -172.290881436 Eh
Zero-point correction 0.087154 Eh
Thermal correction to Energy 0.092980 Eh
Thermal correction to Enthalpy 0.093924 Eh
Thermal correction to Gibbs Free Energy 0.059985 Eh
Sum of electronic and zero-point Energies -172.203727 Eh
Sum of electronic and thermal Energies -172.197902 Eh
Sum of electronic and thermal Enthalpies -172.196958 Eh
Sum of electronic and thermal Free Energies -172.230896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6836 2.3271 -4.0281 11.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0965 -19.8935 -21.2575 2.6688 -6.2386 0.0615

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