GENERAL INFO

Title: 000150514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -296.938906585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0749 -1.5785 -2.1720 2.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2721 -68.0682 -65.2039 -4.4508 0.0884 0.1952

JOB |

Energies

Energy Value Units
SCF Done: -296.938890337 Eh
Zero-point correction 0.118622 Eh
Thermal correction to Energy 0.128917 Eh
Thermal correction to Enthalpy 0.129861 Eh
Thermal correction to Gibbs Free Energy 0.080911 Eh
Sum of electronic and zero-point Energies -296.820268 Eh
Sum of electronic and thermal Energies -296.809973 Eh
Sum of electronic and thermal Enthalpies -296.809029 Eh
Sum of electronic and thermal Free Energies -296.857979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9556 1.4055 2.3400 2.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1820 -68.8299 -65.6317 6.3922 -3.2655 3.9139

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