GENERAL INFO

Title: 000182451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 4 O 1
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: -439.015313374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2788 1.5307 1.7093 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2429 -117.0125 -119.3920 -0.2067 1.6999 1.5488

JOB |

Energies

Energy Value Units
SCF Done: -439.015327897 Eh
Zero-point correction 0.160120 Eh
Thermal correction to Energy 0.177151 Eh
Thermal correction to Enthalpy 0.178095 Eh
Thermal correction to Gibbs Free Energy 0.109511 Eh
Sum of electronic and zero-point Energies -438.855208 Eh
Sum of electronic and thermal Energies -438.838177 Eh
Sum of electronic and thermal Enthalpies -438.837233 Eh
Sum of electronic and thermal Free Energies -438.905817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -1.9104 -1.4195 2.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8406 -115.8860 -120.7504 -3.8761 -1.8963 0.9397

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