GENERAL INFO

Title: /Water/TS_water ch3ph2-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32312
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5BrP
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: -395.763049028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2770 -1.2678 1.2670 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6192 -44.7722 -44.5674 9.5517 -7.4022 2.5027

JOB |

Energies

Energy Value Units
SCF Done: -395.763049028 Eh
Zero-point correction 0.050621 Eh
Thermal correction to Energy 0.057311 Eh
Thermal correction to Enthalpy 0.058255 Eh
Thermal correction to Gibbs Free Energy 0.018787 Eh
Sum of electronic and zero-point Energies -395.712428 Eh
Sum of electronic and thermal Energies -395.705738 Eh
Sum of electronic and thermal Enthalpies -395.704794 Eh
Sum of electronic and thermal Free Energies -395.744262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2770 -1.2678 1.2670 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6192 -44.7722 -44.5674 9.5517 -7.4022 2.5027

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