GENERAL INFO

Title: 000106325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -411.102425651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 1.1108 -0.0007 1.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6943 -68.4181 -86.4120 -8.4458 0.0026 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -411.102383678 Eh
Zero-point correction 0.137322 Eh
Thermal correction to Energy 0.149103 Eh
Thermal correction to Enthalpy 0.150047 Eh
Thermal correction to Gibbs Free Energy 0.097622 Eh
Sum of electronic and zero-point Energies -410.965062 Eh
Sum of electronic and thermal Energies -410.953281 Eh
Sum of electronic and thermal Enthalpies -410.952336 Eh
Sum of electronic and thermal Free Energies -411.004762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3320 1.0724 -0.0007 1.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5917 -65.4057 -86.4129 2.4763 0.0015 -0.0032

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