GENERAL INFO

Title: 000151715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -449.159415619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2567 -0.0215 1.3171 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8738 -94.5850 -83.4893 3.2705 4.6846 5.8234

JOB |

Energies

Energy Value Units
SCF Done: -449.159367393 Eh
Zero-point correction 0.143275 Eh
Thermal correction to Energy 0.155489 Eh
Thermal correction to Enthalpy 0.156433 Eh
Thermal correction to Gibbs Free Energy 0.101039 Eh
Sum of electronic and zero-point Energies -449.016093 Eh
Sum of electronic and thermal Energies -449.003879 Eh
Sum of electronic and thermal Enthalpies -449.002935 Eh
Sum of electronic and thermal Free Energies -449.058328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1138 -1.0545 -1.3498 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7948 -96.6527 -81.6472 -2.1865 5.6192 -0.7014

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