GENERAL INFO

Title: b_hemicarb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C9H12BrO4
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: -3226.45181501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6060 -7.3375 -1.2100 12.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2494 -122.5139 -101.5674 14.3627 -3.0874 -7.1023

JOB |

Energies

Energy Value Units
SCF Done: -3226.45181501 Eh
Zero-point correction 0.200773 Eh
Thermal correction to Energy 0.214207 Eh
Thermal correction to Enthalpy 0.215151 Eh
Thermal correction to Gibbs Free Energy 0.159755 Eh
Sum of electronic and zero-point Energies -3226.251042 Eh
Sum of electronic and thermal Energies -3226.237608 Eh
Sum of electronic and thermal Enthalpies -3226.236664 Eh
Sum of electronic and thermal Free Energies -3226.292060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6060 -7.3375 -1.2100 12.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2494 -122.5139 -101.5674 14.3626 -3.0874 -7.1023

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