GENERAL INFO

Title: 000154409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5
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: -526.507784757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0752 -0.4127 1.6164 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4396 -143.6158 -142.5159 -3.7637 -3.0103 0.0596

JOB |

Energies

Energy Value Units
SCF Done: -526.507727906 Eh
Zero-point correction 0.126560 Eh
Thermal correction to Energy 0.143684 Eh
Thermal correction to Enthalpy 0.144628 Eh
Thermal correction to Gibbs Free Energy 0.076024 Eh
Sum of electronic and zero-point Energies -526.381168 Eh
Sum of electronic and thermal Energies -526.364044 Eh
Sum of electronic and thermal Enthalpies -526.363100 Eh
Sum of electronic and thermal Free Energies -526.431704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9343 0.1481 -1.8246 2.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7247 -142.2140 -140.4622 5.2391 6.2222 1.0132

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