GENERAL INFO

Title: 000036159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23957
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: -601.643198740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 0.0987 1.2825 1.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3338 -151.7426 -148.2571 4.4058 -0.1634 -0.8746

JOB |

Energies

Energy Value Units
SCF Done: -601.643173110 Eh
Zero-point correction 0.130340 Eh
Thermal correction to Energy 0.148477 Eh
Thermal correction to Enthalpy 0.149421 Eh
Thermal correction to Gibbs Free Energy 0.076759 Eh
Sum of electronic and zero-point Energies -601.512833 Eh
Sum of electronic and thermal Energies -601.494696 Eh
Sum of electronic and thermal Enthalpies -601.493752 Eh
Sum of electronic and thermal Free Energies -601.566414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 -0.8200 -1.0088 1.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3803 -151.0877 -148.5506 -3.6617 2.5608 1.4214

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