GENERAL INFO

Title: ch3cooh-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35228
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13NO2
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: -403.644896864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3193 0.9971 -5.1470 9.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7878 -48.3170 -64.3394 -0.1446 -4.7890 0.3983

JOB |

Energies

Energy Value Units
SCF Done: -403.644896864 Eh
Zero-point correction 0.182777 Eh
Thermal correction to Energy 0.193664 Eh
Thermal correction to Enthalpy 0.194608 Eh
Thermal correction to Gibbs Free Energy 0.145363 Eh
Sum of electronic and zero-point Energies -403.462120 Eh
Sum of electronic and thermal Energies -403.451233 Eh
Sum of electronic and thermal Enthalpies -403.450289 Eh
Sum of electronic and thermal Free Energies -403.499534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3193 0.9971 -5.1470 9.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7878 -48.3170 -64.3394 -0.1446 -4.7890 0.3983

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