GENERAL INFO

Title: ch3nh3-och3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35183
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H9NO
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: -211.586879559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0820 2.6623 -3.9431 12.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8800 -28.8698 -30.9769 3.2504 -5.1690 2.4473

JOB |

Energies

Energy Value Units
SCF Done: -211.586879559 Eh
Zero-point correction 0.115204 Eh
Thermal correction to Energy 0.122317 Eh
Thermal correction to Enthalpy 0.123262 Eh
Thermal correction to Gibbs Free Energy 0.084847 Eh
Sum of electronic and zero-point Energies -211.471676 Eh
Sum of electronic and thermal Energies -211.464562 Eh
Sum of electronic and thermal Enthalpies -211.463618 Eh
Sum of electronic and thermal Free Energies -211.502032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0820 2.6623 -3.9431 12.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8800 -28.8698 -30.9769 3.2504 -5.1690 2.4473

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