GENERAL INFO

Title: 000053289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33451
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: -449.215985730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7266 0.5169 0.0001 0.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4533 -126.9207 -136.0150 -1.2810 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -449.216024255 Eh
Zero-point correction 0.093757 Eh
Thermal correction to Energy 0.108627 Eh
Thermal correction to Enthalpy 0.109571 Eh
Thermal correction to Gibbs Free Energy 0.046713 Eh
Sum of electronic and zero-point Energies -449.122267 Eh
Sum of electronic and thermal Energies -449.107398 Eh
Sum of electronic and thermal Enthalpies -449.106454 Eh
Sum of electronic and thermal Free Energies -449.169311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6802 0.5747 -0.0001 0.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5143 -126.5784 -136.0165 0.9500 -0.0003 0.0004

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