GENERAL INFO

Title: 000241089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Br2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.995259030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3391 -1.1792 2.3213 2.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7445 -96.9356 -112.2636 -5.9745 -10.3236 1.8681

JOB |

Energies

Energy Value Units
SCF Done: -676.995280953 Eh
Zero-point correction 0.199250 Eh
Thermal correction to Energy 0.216432 Eh
Thermal correction to Enthalpy 0.217377 Eh
Thermal correction to Gibbs Free Energy 0.148845 Eh
Sum of electronic and zero-point Energies -676.796031 Eh
Sum of electronic and thermal Energies -676.778849 Eh
Sum of electronic and thermal Enthalpies -676.777904 Eh
Sum of electronic and thermal Free Energies -676.846436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 -2.3131 -1.5911 2.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6263 -96.5356 -104.7854 -5.7255 -8.2529 -8.9855

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