GENERAL INFO

Title: ch3cooch3-ph2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35210
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8O2P
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: -611.113506479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9353 -1.6674 1.6496 5.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8557 -64.6245 -55.5328 17.0096 2.1101 -6.5911

JOB |

Energies

Energy Value Units
SCF Done: -611.113506479 Eh
Zero-point correction 0.101352 Eh
Thermal correction to Energy 0.111234 Eh
Thermal correction to Enthalpy 0.112178 Eh
Thermal correction to Gibbs Free Energy 0.064881 Eh
Sum of electronic and zero-point Energies -611.012154 Eh
Sum of electronic and thermal Energies -611.002273 Eh
Sum of electronic and thermal Enthalpies -611.001329 Eh
Sum of electronic and thermal Free Energies -611.048626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9353 -1.6674 1.6496 5.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8557 -64.6245 -55.5328 17.0096 2.1101 -6.5911

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