GENERAL INFO

Title: 000278582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br2O2
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: -372.086331169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5631 0.7111 2.6407 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1025 -79.0152 -69.1995 5.6090 2.7331 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -372.086338716 Eh
Zero-point correction 0.125775 Eh
Thermal correction to Energy 0.135982 Eh
Thermal correction to Enthalpy 0.136926 Eh
Thermal correction to Gibbs Free Energy 0.087110 Eh
Sum of electronic and zero-point Energies -371.960564 Eh
Sum of electronic and thermal Energies -371.950357 Eh
Sum of electronic and thermal Enthalpies -371.949413 Eh
Sum of electronic and thermal Free Energies -371.999229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0902 -0.1266 -2.3528 3.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8617 -79.2502 -68.3406 -6.4968 -1.9306 -3.5810

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