GENERAL INFO

Title: 000025680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 3 Cl 3
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: -1648.34458965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2364 0.2114 0.0000 0.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4553 -115.9814 -117.6751 -0.1312 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1648.34462147 Eh
Zero-point correction 0.039169 Eh
Thermal correction to Energy 0.051975 Eh
Thermal correction to Enthalpy 0.052919 Eh
Thermal correction to Gibbs Free Energy -0.004087 Eh
Sum of electronic and zero-point Energies -1648.305453 Eh
Sum of electronic and thermal Energies -1648.292647 Eh
Sum of electronic and thermal Enthalpies -1648.291703 Eh
Sum of electronic and thermal Free Energies -1648.348709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2314 -0.2169 0.0000 0.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5639 -116.0704 -117.6749 -0.1381 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License