GENERAL INFO

Title: 000154083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5 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: -601.642925986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 -1.6483 -0.0059 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4725 -150.8415 -147.2867 -3.2447 -0.0132 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -601.642923844 Eh
Zero-point correction 0.130162 Eh
Thermal correction to Energy 0.148339 Eh
Thermal correction to Enthalpy 0.149283 Eh
Thermal correction to Gibbs Free Energy 0.076657 Eh
Sum of electronic and zero-point Energies -601.512761 Eh
Sum of electronic and thermal Energies -601.494585 Eh
Sum of electronic and thermal Enthalpies -601.493641 Eh
Sum of electronic and thermal Free Energies -601.566267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9345 -0.0059 -1.6460 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3780 -147.2868 -150.5432 0.0135 3.4598 -0.0079

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