GENERAL INFO

Title: 000153905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -600.463308489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6563 2.8647 0.0000 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4205 -138.5914 -152.2748 4.8664 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -600.463349087 Eh
Zero-point correction 0.109963 Eh
Thermal correction to Energy 0.126758 Eh
Thermal correction to Enthalpy 0.127702 Eh
Thermal correction to Gibbs Free Energy 0.060556 Eh
Sum of electronic and zero-point Energies -600.353386 Eh
Sum of electronic and thermal Energies -600.336591 Eh
Sum of electronic and thermal Enthalpies -600.335647 Eh
Sum of electronic and thermal Free Energies -600.402793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 -2.9050 0.0000 2.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8073 -135.3059 -152.2749 4.7916 0.0001 -0.0001

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