GENERAL INFO

Title: 000282997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2O2
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: -485.080995445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5451 2.7706 0.0030 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8938 -81.2096 -89.7662 -5.2669 -0.1609 0.5190

JOB |

Energies

Energy Value Units
SCF Done: -485.080955527 Eh
Zero-point correction 0.119059 Eh
Thermal correction to Energy 0.131154 Eh
Thermal correction to Enthalpy 0.132098 Eh
Thermal correction to Gibbs Free Energy 0.077828 Eh
Sum of electronic and zero-point Energies -484.961896 Eh
Sum of electronic and thermal Energies -484.949802 Eh
Sum of electronic and thermal Enthalpies -484.948858 Eh
Sum of electronic and thermal Free Energies -485.003128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9178 2.5272 0.0003 3.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4113 -76.0896 -89.7882 3.3624 -0.0260 0.0102

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