GENERAL INFO

Title: 000154499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97639
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: -526.506858498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 -0.6578 0.0000 0.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5310 -144.4946 -138.3976 -0.5404 -0.0001 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -526.506860206 Eh
Zero-point correction 0.126496 Eh
Thermal correction to Energy 0.142746 Eh
Thermal correction to Enthalpy 0.143690 Eh
Thermal correction to Gibbs Free Energy 0.077166 Eh
Sum of electronic and zero-point Energies -526.380364 Eh
Sum of electronic and thermal Energies -526.364115 Eh
Sum of electronic and thermal Enthalpies -526.363170 Eh
Sum of electronic and thermal Free Energies -526.429694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 0.6640 0.0000 0.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1164 -144.2095 -138.3975 0.8838 0.0001 0.0018

Report data Creative Commons License
This HTML file Creative Commons License