GENERAL INFO

Title: 000033121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Br 6
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: -547.687475519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.3956 2.2734 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3625 -183.2780 -172.2653 -0.0002 -0.0166 -8.1427

JOB |

Energies

Energy Value Units
SCF Done: -547.687329302 Eh
Zero-point correction 0.277169 Eh
Thermal correction to Energy 0.298237 Eh
Thermal correction to Enthalpy 0.299181 Eh
Thermal correction to Gibbs Free Energy 0.220961 Eh
Sum of electronic and zero-point Energies -547.410160 Eh
Sum of electronic and thermal Energies -547.389093 Eh
Sum of electronic and thermal Enthalpies -547.388149 Eh
Sum of electronic and thermal Free Energies -547.466369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -1.6957 -2.0616 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3626 -184.8614 -169.7468 0.0049 0.0276 -5.8684

Report data Creative Commons License
This HTML file Creative Commons License