GENERAL INFO

Title: 000181214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106287
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: -526.518169494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2849 -0.0014 0.2370 0.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5823 -143.9391 -145.5000 0.0310 -6.0372 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -526.518198642 Eh
Zero-point correction 0.126616 Eh
Thermal correction to Energy 0.143754 Eh
Thermal correction to Enthalpy 0.144699 Eh
Thermal correction to Gibbs Free Energy 0.075606 Eh
Sum of electronic and zero-point Energies -526.391583 Eh
Sum of electronic and thermal Energies -526.374444 Eh
Sum of electronic and thermal Enthalpies -526.373500 Eh
Sum of electronic and thermal Free Energies -526.442592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2564 -0.0001 0.2672 0.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9194 -143.9389 -144.0573 -0.0068 6.9183 -0.0005

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