GENERAL INFO

Title: 000097945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 2 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: -372.106682801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9275 -0.1774 -1.1736 2.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5852 -76.4054 -77.1647 2.1297 1.7434 -0.8006

JOB |

Energies

Energy Value Units
SCF Done: -372.106673035 Eh
Zero-point correction 0.124455 Eh
Thermal correction to Energy 0.135778 Eh
Thermal correction to Enthalpy 0.136722 Eh
Thermal correction to Gibbs Free Energy 0.083186 Eh
Sum of electronic and zero-point Energies -371.982218 Eh
Sum of electronic and thermal Energies -371.970895 Eh
Sum of electronic and thermal Enthalpies -371.969951 Eh
Sum of electronic and thermal Free Energies -372.023487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7104 -0.7996 -1.2487 2.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0535 -68.0836 -77.3564 9.2904 -0.2085 1.1317

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