GENERAL INFO

Title: 000154485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97647
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: -526.515441043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8636 -0.0029 1.1934 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8083 -144.1471 -140.3347 0.0094 -3.6998 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -526.515483318 Eh
Zero-point correction 0.126557 Eh
Thermal correction to Energy 0.143701 Eh
Thermal correction to Enthalpy 0.144645 Eh
Thermal correction to Gibbs Free Energy 0.074437 Eh
Sum of electronic and zero-point Energies -526.388926 Eh
Sum of electronic and thermal Energies -526.371782 Eh
Sum of electronic and thermal Enthalpies -526.370838 Eh
Sum of electronic and thermal Free Energies -526.441046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 0.0008 -1.1188 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2061 -144.1464 -139.6128 -0.0025 2.7187 -0.0051

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