GENERAL INFO

Title: 000184320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 1 Cl 7
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: -3691.03126267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 0.0061 -2.3818 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9650 -174.1353 -166.0228 0.0134 -5.1582 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -3691.03125485 Eh
Zero-point correction 0.100229 Eh
Thermal correction to Energy 0.120148 Eh
Thermal correction to Enthalpy 0.121092 Eh
Thermal correction to Gibbs Free Energy 0.047298 Eh
Sum of electronic and zero-point Energies -3690.931025 Eh
Sum of electronic and thermal Energies -3690.911107 Eh
Sum of electronic and thermal Enthalpies -3690.910163 Eh
Sum of electronic and thermal Free Energies -3690.983957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 0.0022 -2.3827 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7434 -174.1356 -165.8339 0.0044 -4.4914 -0.0075

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