GENERAL INFO

Title: am_alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21549
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: -3037.89007616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 4.2992 -2.7166 5.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1734 -94.2512 -93.4847 -5.7559 6.8533 3.4649

JOB |

Energies

Energy Value Units
SCF Done: -3037.89007616 Eh
Zero-point correction 0.183587 Eh
Thermal correction to Energy 0.194379 Eh
Thermal correction to Enthalpy 0.195324 Eh
Thermal correction to Gibbs Free Energy 0.146859 Eh
Sum of electronic and zero-point Energies -3037.706489 Eh
Sum of electronic and thermal Energies -3037.695697 Eh
Sum of electronic and thermal Enthalpies -3037.694753 Eh
Sum of electronic and thermal Free Energies -3037.743217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 4.2992 -2.7166 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1733 -94.2512 -93.4847 -5.7559 6.8534 3.4650

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