GENERAL INFO

Title: 000225031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Br2O2
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: -373.271455877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1142 -2.6590 1.1155 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3668 -79.4306 -70.6910 -6.2306 -1.5137 -1.1254

JOB |

Energies

Energy Value Units
SCF Done: -373.271461801 Eh
Zero-point correction 0.147802 Eh
Thermal correction to Energy 0.158995 Eh
Thermal correction to Enthalpy 0.159939 Eh
Thermal correction to Gibbs Free Energy 0.107596 Eh
Sum of electronic and zero-point Energies -373.123660 Eh
Sum of electronic and thermal Energies -373.112467 Eh
Sum of electronic and thermal Enthalpies -373.111523 Eh
Sum of electronic and thermal Free Energies -373.163865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -3.0595 0.3664 3.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8700 -69.7058 -71.9104 -6.4085 -3.3798 -1.6617

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