GENERAL INFO

Title: 000157767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 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: -526.516622253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4939 -0.1264 -1.3230 1.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3892 -143.9330 -141.2626 3.1831 1.3043 0.8411

JOB |

Energies

Energy Value Units
SCF Done: -526.516617463 Eh
Zero-point correction 0.126641 Eh
Thermal correction to Energy 0.143783 Eh
Thermal correction to Enthalpy 0.144727 Eh
Thermal correction to Gibbs Free Energy 0.074755 Eh
Sum of electronic and zero-point Energies -526.389977 Eh
Sum of electronic and thermal Energies -526.372835 Eh
Sum of electronic and thermal Enthalpies -526.371890 Eh
Sum of electronic and thermal Free Energies -526.441863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4465 -0.3318 -1.3040 1.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5437 -143.2401 -140.9343 3.1370 1.0866 1.4574

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