GENERAL INFO

Title: 000154465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97664
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: -526.514759950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1106 0.0003 0.3682 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9985 -145.8410 -143.4374 -0.0047 -5.1624 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -526.514889091 Eh
Zero-point correction 0.126686 Eh
Thermal correction to Energy 0.143777 Eh
Thermal correction to Enthalpy 0.144721 Eh
Thermal correction to Gibbs Free Energy 0.075877 Eh
Sum of electronic and zero-point Energies -526.388203 Eh
Sum of electronic and thermal Energies -526.371112 Eh
Sum of electronic and thermal Enthalpies -526.370168 Eh
Sum of electronic and thermal Free Energies -526.439012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0043 0.0002 -0.8847 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1393 -145.8405 -141.0166 0.0029 -8.2372 -0.0019

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