GENERAL INFO

Title: 000177368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5 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: -601.638403599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7978 0.7986 -2.2675 2.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6824 -148.2852 -147.6266 0.2078 1.3763 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -601.638350520 Eh
Zero-point correction 0.130333 Eh
Thermal correction to Energy 0.148437 Eh
Thermal correction to Enthalpy 0.149381 Eh
Thermal correction to Gibbs Free Energy 0.076960 Eh
Sum of electronic and zero-point Energies -601.508018 Eh
Sum of electronic and thermal Energies -601.489913 Eh
Sum of electronic and thermal Enthalpies -601.488969 Eh
Sum of electronic and thermal Free Energies -601.561391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 -2.3737 0.0971 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9769 -145.3689 -148.7649 0.3835 -0.8942 -0.6620

Report data Creative Commons License
This HTML file Creative Commons License