GENERAL INFO

Title: 000278630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Br2O
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: -447.978507883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8947 3.2094 -0.0044 5.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2175 -85.8125 -89.6043 -4.7466 0.0061 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -447.978526046 Eh
Zero-point correction 0.122326 Eh
Thermal correction to Energy 0.132135 Eh
Thermal correction to Enthalpy 0.133079 Eh
Thermal correction to Gibbs Free Energy 0.085228 Eh
Sum of electronic and zero-point Energies -447.856200 Eh
Sum of electronic and thermal Energies -447.846391 Eh
Sum of electronic and thermal Enthalpies -447.845447 Eh
Sum of electronic and thermal Free Energies -447.893298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6340 0.0003 -3.5752 5.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4310 -89.6026 -87.1026 -0.0008 0.8195 0.0039

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