GENERAL INFO

Title: 000158628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96969
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: -526.516493881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4359 -1.2389 0.4925 1.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7751 -136.9183 -147.8113 3.3361 -1.5044 -1.9161

JOB |

Energies

Energy Value Units
SCF Done: -526.516481690 Eh
Zero-point correction 0.127127 Eh
Thermal correction to Energy 0.144068 Eh
Thermal correction to Enthalpy 0.145013 Eh
Thermal correction to Gibbs Free Energy 0.076486 Eh
Sum of electronic and zero-point Energies -526.389355 Eh
Sum of electronic and thermal Energies -526.372413 Eh
Sum of electronic and thermal Enthalpies -526.371469 Eh
Sum of electronic and thermal Free Energies -526.439995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 -1.2291 -0.5632 1.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8742 -136.3182 -147.4114 -2.7955 -1.6220 2.8533

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