GENERAL INFO

Title: ch3nch-hcoo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66997
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5NO3
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: -397.673780126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0712 -1.9038 -6.4038 17.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4444 -40.7111 -63.6617 -2.1666 -5.8454 -3.1592

JOB |

Energies

Energy Value Units
SCF Done: -397.673780126 Eh
Zero-point correction 0.080394 Eh
Thermal correction to Energy 0.089593 Eh
Thermal correction to Enthalpy 0.090537 Eh
Thermal correction to Gibbs Free Energy 0.044480 Eh
Sum of electronic and zero-point Energies -397.593386 Eh
Sum of electronic and thermal Energies -397.584187 Eh
Sum of electronic and thermal Enthalpies -397.583243 Eh
Sum of electronic and thermal Free Energies -397.629300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0712 -1.9038 -6.4038 17.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4445 -40.7111 -63.6618 -2.1666 -5.8455 -3.1592

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