GENERAL INFO

Title: 000007281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 2 O 1
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: -219.638663481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2565 -1.6206 -1.4193 2.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3391 -54.3452 -54.9563 4.2446 -1.6257 1.6120

JOB |

Energies

Energy Value Units
SCF Done: -219.638657724 Eh
Zero-point correction 0.087551 Eh
Thermal correction to Energy 0.095261 Eh
Thermal correction to Enthalpy 0.096205 Eh
Thermal correction to Gibbs Free Energy 0.052604 Eh
Sum of electronic and zero-point Energies -219.551106 Eh
Sum of electronic and thermal Energies -219.543397 Eh
Sum of electronic and thermal Enthalpies -219.542453 Eh
Sum of electronic and thermal Free Energies -219.586053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1804 1.4904 1.5658 2.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2092 -54.8584 -54.8316 -4.6426 2.5245 3.2208

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