GENERAL INFO

Title: 000154848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 2 O 3
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: -444.834149420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3013 -1.5321 0.8371 3.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1710 -65.8848 -75.5628 -1.8039 0.6740 3.7383

JOB |

Energies

Energy Value Units
SCF Done: -444.834160300 Eh
Zero-point correction 0.084030 Eh
Thermal correction to Energy 0.094324 Eh
Thermal correction to Enthalpy 0.095269 Eh
Thermal correction to Gibbs Free Energy 0.044872 Eh
Sum of electronic and zero-point Energies -444.750130 Eh
Sum of electronic and thermal Energies -444.739836 Eh
Sum of electronic and thermal Enthalpies -444.738892 Eh
Sum of electronic and thermal Free Energies -444.789289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2732 0.3948 1.7551 3.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9596 -67.9554 -76.6826 -11.5535 3.1974 0.5063

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