GENERAL INFO

Title: 000181773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4
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: -513.744412646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 2.0042 2.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0159 -128.1568 -126.2377 -1.2167 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -513.744404673 Eh
Zero-point correction 0.136914 Eh
Thermal correction to Energy 0.152460 Eh
Thermal correction to Enthalpy 0.153404 Eh
Thermal correction to Gibbs Free Energy 0.087802 Eh
Sum of electronic and zero-point Energies -513.607491 Eh
Sum of electronic and thermal Energies -513.591944 Eh
Sum of electronic and thermal Enthalpies -513.591000 Eh
Sum of electronic and thermal Free Energies -513.656603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -2.0043 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0478 -128.1250 -124.6348 1.1224 -0.0001 0.0001

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