GENERAL INFO

Title: 000107888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84708
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: -526.515911069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6521 -0.5655 -1.2534 1.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9965 -143.7619 -141.5939 0.8993 -3.1708 3.6829

JOB |

Energies

Energy Value Units
SCF Done: -526.515951085 Eh
Zero-point correction 0.126994 Eh
Thermal correction to Energy 0.143966 Eh
Thermal correction to Enthalpy 0.144910 Eh
Thermal correction to Gibbs Free Energy 0.076274 Eh
Sum of electronic and zero-point Energies -526.388957 Eh
Sum of electronic and thermal Energies -526.371985 Eh
Sum of electronic and thermal Enthalpies -526.371041 Eh
Sum of electronic and thermal Free Energies -526.439677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6716 1.0454 -0.8780 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0316 -139.8784 -144.7982 -0.2203 3.1842 -3.5054

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