GENERAL INFO

Title: 000154511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97629
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: -526.518237594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 0.0017 -1.3463 1.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4487 -144.1809 -141.2059 -0.0013 0.8378 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -526.518246532 Eh
Zero-point correction 0.126547 Eh
Thermal correction to Energy 0.143710 Eh
Thermal correction to Enthalpy 0.144654 Eh
Thermal correction to Gibbs Free Energy 0.075363 Eh
Sum of electronic and zero-point Energies -526.391699 Eh
Sum of electronic and thermal Energies -526.374537 Eh
Sum of electronic and thermal Enthalpies -526.373593 Eh
Sum of electronic and thermal Free Energies -526.442883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6105 0.0004 -1.3388 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5094 -144.1809 -140.5819 -0.0004 0.7036 -0.0021

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