GENERAL INFO

Title: /Water/TS_water ch3ph2-ooh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32325
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6O2P
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: -533.556156429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3172 -0.5840 -1.5021 1.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9942 -39.3337 -41.0881 7.6779 -16.1594 7.6235

JOB |

Energies

Energy Value Units
SCF Done: -533.556156429 Eh
Zero-point correction 0.066955 Eh
Thermal correction to Energy 0.074767 Eh
Thermal correction to Enthalpy 0.075712 Eh
Thermal correction to Gibbs Free Energy 0.034922 Eh
Sum of electronic and zero-point Energies -533.489201 Eh
Sum of electronic and thermal Energies -533.481389 Eh
Sum of electronic and thermal Enthalpies -533.480445 Eh
Sum of electronic and thermal Free Energies -533.521234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3172 -0.5840 -1.5021 1.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9942 -39.3337 -41.0881 7.6779 -16.1594 7.6235

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