GENERAL INFO

Title: 000176051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 6 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: -613.235223832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6151 -0.1481 0.0004 0.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6881 -156.8399 -166.5639 1.8997 -0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -613.235221277 Eh
Zero-point correction 0.099463 Eh
Thermal correction to Energy 0.117899 Eh
Thermal correction to Enthalpy 0.118843 Eh
Thermal correction to Gibbs Free Energy 0.047227 Eh
Sum of electronic and zero-point Energies -613.135758 Eh
Sum of electronic and thermal Energies -613.117323 Eh
Sum of electronic and thermal Enthalpies -613.116378 Eh
Sum of electronic and thermal Free Energies -613.187994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6070 0.1789 -0.0004 0.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7821 -156.5866 -166.5636 -1.6024 0.0008 0.0004

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