GENERAL INFO

Title: ch3cooh-ph2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35238
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6O2P
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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: -571.780169629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6961 -1.4402 1.5871 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2139 -59.0192 -48.4626 17.9870 2.3032 -6.7475

JOB |

Energies

Energy Value Units
SCF Done: -571.780169629 Eh
Zero-point correction 0.073485 Eh
Thermal correction to Energy 0.081841 Eh
Thermal correction to Enthalpy 0.082785 Eh
Thermal correction to Gibbs Free Energy 0.039443 Eh
Sum of electronic and zero-point Energies -571.706685 Eh
Sum of electronic and thermal Energies -571.698328 Eh
Sum of electronic and thermal Enthalpies -571.697384 Eh
Sum of electronic and thermal Free Energies -571.740727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6961 -1.4402 1.5871 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2139 -59.0192 -48.4626 17.9870 2.3032 -6.7475

Report data Creative Commons License
This HTML file Creative Commons License