GENERAL INFO

Title: 000154856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 3 O 2
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: -382.462767312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4689 0.4277 -0.0042 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1921 -80.3593 -84.2093 -3.3297 0.0521 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -382.462724014 Eh
Zero-point correction 0.070363 Eh
Thermal correction to Energy 0.080917 Eh
Thermal correction to Enthalpy 0.081862 Eh
Thermal correction to Gibbs Free Energy 0.029493 Eh
Sum of electronic and zero-point Energies -382.392361 Eh
Sum of electronic and thermal Energies -382.381807 Eh
Sum of electronic and thermal Enthalpies -382.380862 Eh
Sum of electronic and thermal Free Energies -382.433231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2083 -1.3841 0.0303 3.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1001 -85.6965 -84.2098 -11.7520 0.2223 0.0251

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