GENERAL INFO

Title: 000176119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 O 5
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: -711.684843382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1865 1.2506 -2.4331 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4903 -101.9977 -109.5665 7.0067 0.7095 -0.4608

JOB |

Energies

Energy Value Units
SCF Done: -711.684780575 Eh
Zero-point correction 0.156442 Eh
Thermal correction to Energy 0.170778 Eh
Thermal correction to Enthalpy 0.171723 Eh
Thermal correction to Gibbs Free Energy 0.112891 Eh
Sum of electronic and zero-point Energies -711.528338 Eh
Sum of electronic and thermal Energies -711.514002 Eh
Sum of electronic and thermal Enthalpies -711.513058 Eh
Sum of electronic and thermal Free Energies -711.571890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 0.5447 2.6440 2.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5674 -103.0815 -106.0852 -6.8693 3.1047 -1.1323

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