GENERAL INFO

Title: /cycle/SET R-Br_solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493161
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C10H12BrNO
Calculation type: Single point Structure
Method(s): RB3LYP UB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -531.701017969 Eh
Zero-point correction 0.203179 Eh
Thermal correction to Energy 0.216031 Eh
Thermal correction to Enthalpy 0.216976 Eh
Thermal correction to Gibbs Free Energy 0.162053 Eh
Sum of electronic and zero-point Energies -531.497839 Eh
Sum of electronic and thermal Energies -531.484986 Eh
Sum of electronic and thermal Enthalpies -531.484042 Eh
Sum of electronic and thermal Free Energies -531.538965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 1.3550 2.0014 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7320 -84.5224 -91.9230 -4.2091 -1.9353 3.1622

JOB |

Energies

Energy Value Units
SCF Done: -531.728924017 Eh
Zero-point correction 0.199783 Eh
Thermal correction to Energy 0.210864 Eh
Thermal correction to Enthalpy 0.211809 Eh
Thermal correction to Gibbs Free Energy 0.161772 Eh
Sum of electronic and zero-point Energies -531.529141 Eh
Sum of electronic and thermal Energies -531.518060 Eh
Sum of electronic and thermal Enthalpies -531.517115 Eh
Sum of electronic and thermal Free Energies -531.567152 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4976 -1.3506 6.8248 6.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3992 -112.4927 -114.3163 5.0498 -0.1487 15.3243

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