GENERAL INFO

Title: 000180553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 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: -449.186916613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6380 2.0026 -0.2278 2.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4285 -125.0395 -135.9023 5.5300 -0.7527 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -449.186899882 Eh
Zero-point correction 0.093368 Eh
Thermal correction to Energy 0.108231 Eh
Thermal correction to Enthalpy 0.109175 Eh
Thermal correction to Gibbs Free Energy 0.046519 Eh
Sum of electronic and zero-point Energies -449.093532 Eh
Sum of electronic and thermal Energies -449.078669 Eh
Sum of electronic and thermal Enthalpies -449.077725 Eh
Sum of electronic and thermal Free Energies -449.140381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 2.5494 -0.3809 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4308 -116.3388 -135.7266 3.4820 -0.8698 -1.9016

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