GENERAL INFO

Title: 000015206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 3 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: -310.921812284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5105 -1.1459 2.0650 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2588 -86.3235 -79.3725 -2.6234 3.5715 -4.0913

JOB |

Energies

Energy Value Units
SCF Done: -310.921878194 Eh
Zero-point correction 0.133648 Eh
Thermal correction to Energy 0.145421 Eh
Thermal correction to Enthalpy 0.146365 Eh
Thermal correction to Gibbs Free Energy 0.092154 Eh
Sum of electronic and zero-point Energies -310.788231 Eh
Sum of electronic and thermal Energies -310.776457 Eh
Sum of electronic and thermal Enthalpies -310.775513 Eh
Sum of electronic and thermal Free Energies -310.829725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1652 1.0661 2.3161 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5540 -86.5696 -76.0867 -2.1097 -2.7391 4.6755

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