GENERAL INFO

Title: ch3cooh-nhcho-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35231
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NO3
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: -1 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: -398.566921238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8902 -2.2061 -4.6799 10.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3048 -50.9618 -50.8059 13.4332 6.1791 -4.1198

JOB |

Energies

Energy Value Units
SCF Done: -398.566921238 Eh
Zero-point correction 0.093486 Eh
Thermal correction to Energy 0.102425 Eh
Thermal correction to Enthalpy 0.103369 Eh
Thermal correction to Gibbs Free Energy 0.058104 Eh
Sum of electronic and zero-point Energies -398.473435 Eh
Sum of electronic and thermal Energies -398.464496 Eh
Sum of electronic and thermal Enthalpies -398.463552 Eh
Sum of electronic and thermal Free Energies -398.508817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8902 -2.2061 -4.6799 10.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3048 -50.9618 -50.8059 13.4332 6.1791 -4.1198

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