GENERAL INFO

Title: b_alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C8H12BrO2
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -3037.88813471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1553 -4.7288 -1.9911 6.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9245 -91.8857 -92.0949 -6.9995 -5.5632 -4.4486

JOB |

Energies

Energy Value Units
SCF Done: -3037.88813471 Eh
Zero-point correction 0.183842 Eh
Thermal correction to Energy 0.194781 Eh
Thermal correction to Enthalpy 0.195725 Eh
Thermal correction to Gibbs Free Energy 0.146694 Eh
Sum of electronic and zero-point Energies -3037.704293 Eh
Sum of electronic and thermal Energies -3037.693354 Eh
Sum of electronic and thermal Enthalpies -3037.692410 Eh
Sum of electronic and thermal Free Energies -3037.741440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1553 -4.7288 -1.9911 6.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9244 -91.8857 -92.0949 -6.9995 -5.5632 -4.4486

Report data Creative Commons License
This HTML file Creative Commons License