GENERAL INFO

Title: 000184107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 2 Cl 4
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: -2094.94585521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 0.0000 0.0000 0.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8168 -113.6598 -114.8206 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2094.94585521 Eh
Zero-point correction 0.039813 Eh
Thermal correction to Energy 0.052342 Eh
Thermal correction to Enthalpy 0.053286 Eh
Thermal correction to Gibbs Free Energy -0.002388 Eh
Sum of electronic and zero-point Energies -2094.906042 Eh
Sum of electronic and thermal Energies -2094.893514 Eh
Sum of electronic and thermal Enthalpies -2094.892569 Eh
Sum of electronic and thermal Free Energies -2094.948243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 0.0000 0.0000 0.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4880 -113.6598 -114.8206 0.0000 0.0000 0.0000

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