GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33308
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NO2
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: -365.399611664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9487 -3.5545 3.0586 11.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6237 -43.6608 -44.6962 6.1452 1.3899 -1.1072

JOB |

Energies

Energy Value Units
SCF Done: -365.399611664 Eh
Zero-point correction 0.176529 Eh
Thermal correction to Energy 0.186831 Eh
Thermal correction to Enthalpy 0.187775 Eh
Thermal correction to Gibbs Free Energy 0.141257 Eh
Sum of electronic and zero-point Energies -365.223083 Eh
Sum of electronic and thermal Energies -365.212781 Eh
Sum of electronic and thermal Enthalpies -365.211837 Eh
Sum of electronic and thermal Free Energies -365.258355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9487 -3.5545 3.0586 11.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6237 -43.6608 -44.6962 6.1452 1.3899 -1.1072

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