GENERAL INFO

Title: 000179466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 2 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: -563.528899673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7945 -0.3432 0.0039 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6745 -111.4547 -100.1058 -9.3840 -0.0158 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -563.528869508 Eh
Zero-point correction 0.173177 Eh
Thermal correction to Energy 0.188113 Eh
Thermal correction to Enthalpy 0.189057 Eh
Thermal correction to Gibbs Free Energy 0.129447 Eh
Sum of electronic and zero-point Energies -563.355692 Eh
Sum of electronic and thermal Energies -563.340756 Eh
Sum of electronic and thermal Enthalpies -563.339812 Eh
Sum of electronic and thermal Free Energies -563.399423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8154 -0.0338 0.0001 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3605 -113.6984 -100.1059 7.8608 0.0048 -0.0024

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