GENERAL INFO

Title: 000154475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97657
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: -526.517724150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 0.0023 0.0000 0.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3638 -143.7220 -146.1719 -3.0537 0.0972 -0.0756

JOB |

Energies

Energy Value Units
SCF Done: -526.517724035 Eh
Zero-point correction 0.126607 Eh
Thermal correction to Energy 0.142828 Eh
Thermal correction to Enthalpy 0.143772 Eh
Thermal correction to Gibbs Free Energy 0.077726 Eh
Sum of electronic and zero-point Energies -526.391117 Eh
Sum of electronic and thermal Energies -526.374896 Eh
Sum of electronic and thermal Enthalpies -526.373952 Eh
Sum of electronic and thermal Free Energies -526.439998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2351 -0.0013 0.0146 0.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7528 -146.1507 -143.4335 0.2601 -2.8301 -0.2548

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