GENERAL INFO

Title: 000141981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 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: -359.319822158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4417 -2.1384 0.0676 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1379 -60.6480 -56.1941 -4.9653 0.1697 -0.0917

JOB |

Energies

Energy Value Units
SCF Done: -359.319823773 Eh
Zero-point correction 0.133744 Eh
Thermal correction to Energy 0.142961 Eh
Thermal correction to Enthalpy 0.143905 Eh
Thermal correction to Gibbs Free Energy 0.097265 Eh
Sum of electronic and zero-point Energies -359.186079 Eh
Sum of electronic and thermal Energies -359.176863 Eh
Sum of electronic and thermal Enthalpies -359.175918 Eh
Sum of electronic and thermal Free Energies -359.222559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3905 -2.2191 0.0496 4.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2220 -60.9655 -56.1925 -2.4979 0.0578 -0.1375

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