GENERAL INFO

Title: 000054372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 Cl 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: -2389.32256448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1224 0.3469 -0.0012 0.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3379 -86.8117 -88.4902 -1.1167 0.0039 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -2389.32251587 Eh
Zero-point correction 0.016233 Eh
Thermal correction to Energy 0.026112 Eh
Thermal correction to Enthalpy 0.027056 Eh
Thermal correction to Gibbs Free Energy -0.021159 Eh
Sum of electronic and zero-point Energies -2389.306283 Eh
Sum of electronic and thermal Energies -2389.296404 Eh
Sum of electronic and thermal Enthalpies -2389.295460 Eh
Sum of electronic and thermal Free Energies -2389.343675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2825 -0.2351 0.0000 0.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6056 -88.7641 -88.4894 -1.9812 0.0001 0.0002

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