GENERAL INFO

Title: /Water/TS_water ch3ph2-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32310
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6OP
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: -458.391191508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4980 0.2192 -0.7683 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9517 -36.0757 -34.4814 13.3801 -12.1297 3.2846

JOB |

Energies

Energy Value Units
SCF Done: -458.391191508 Eh
Zero-point correction 0.062845 Eh
Thermal correction to Energy 0.069507 Eh
Thermal correction to Enthalpy 0.070451 Eh
Thermal correction to Gibbs Free Energy 0.033588 Eh
Sum of electronic and zero-point Energies -458.328346 Eh
Sum of electronic and thermal Energies -458.321684 Eh
Sum of electronic and thermal Enthalpies -458.320740 Eh
Sum of electronic and thermal Free Energies -458.357604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4980 0.2192 -0.7683 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9517 -36.0757 -34.4814 13.3801 -12.1297 3.2846

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