GENERAL INFO

Title: /Water/TS_water ch3ph2-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32318
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10OP
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -537.027251539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 -0.0110 0.0469 1.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7015 -46.2883 -51.8393 4.9557 -14.0272 1.6867

JOB |

Energies

Energy Value Units
SCF Done: -537.027251539 Eh
Zero-point correction 0.120154 Eh
Thermal correction to Energy 0.129237 Eh
Thermal correction to Enthalpy 0.130182 Eh
Thermal correction to Gibbs Free Energy 0.085493 Eh
Sum of electronic and zero-point Energies -536.907098 Eh
Sum of electronic and thermal Energies -536.898014 Eh
Sum of electronic and thermal Enthalpies -536.897070 Eh
Sum of electronic and thermal Free Energies -536.941758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 -0.0110 0.0469 1.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7015 -46.2883 -51.8393 4.9557 -14.0272 1.6867

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