GENERAL INFO

Title: ch3c6h4ome-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67112
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10BrO
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

Full point group
Full point group C1 NOp 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: -399.407916786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6572 2.4160 2.1040 6.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5715 -72.4403 -82.1979 -12.2720 -4.7732 -0.6515

JOB |

Energies

Energy Value Units
SCF Done: -399.407916786 Eh
Zero-point correction 0.155796 Eh
Thermal correction to Energy 0.166328 Eh
Thermal correction to Enthalpy 0.167272 Eh
Thermal correction to Gibbs Free Energy 0.116474 Eh
Sum of electronic and zero-point Energies -399.252121 Eh
Sum of electronic and thermal Energies -399.241589 Eh
Sum of electronic and thermal Enthalpies -399.240645 Eh
Sum of electronic and thermal Free Energies -399.291443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6572 2.4160 2.1040 6.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5715 -72.4403 -82.1979 -12.2720 -4.7732 -0.6515

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