GENERAL INFO

Title: 000154517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97626
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: -526.516685340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0372 -0.0006 0.0008 2.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8236 -145.1555 -144.9016 0.0035 -0.0048 0.9248

JOB |

Energies

Energy Value Units
SCF Done: -526.516635391 Eh
Zero-point correction 0.126630 Eh
Thermal correction to Energy 0.143756 Eh
Thermal correction to Enthalpy 0.144700 Eh
Thermal correction to Gibbs Free Energy 0.076218 Eh
Sum of electronic and zero-point Energies -526.390006 Eh
Sum of electronic and thermal Energies -526.372879 Eh
Sum of electronic and thermal Enthalpies -526.371935 Eh
Sum of electronic and thermal Free Energies -526.440417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0372 0.0004 0.0003 2.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0627 -145.4041 -144.6543 -0.0014 -0.0009 -0.8550

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