GENERAL INFO

Title: 000049996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32042
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: -526.516714053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 -0.1223 0.3426 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8064 -145.0385 -144.4435 0.7637 -6.5029 1.0713

JOB |

Energies

Energy Value Units
SCF Done: -526.516647241 Eh
Zero-point correction 0.126674 Eh
Thermal correction to Energy 0.143807 Eh
Thermal correction to Enthalpy 0.144751 Eh
Thermal correction to Gibbs Free Energy 0.074790 Eh
Sum of electronic and zero-point Energies -526.389973 Eh
Sum of electronic and thermal Energies -526.372841 Eh
Sum of electronic and thermal Enthalpies -526.371896 Eh
Sum of electronic and thermal Free Energies -526.441858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 0.1372 0.4573 1.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8920 -145.1806 -143.0282 1.3011 7.0523 -0.9305

Report data Creative Commons License
This HTML file Creative Commons License