GENERAL INFO

Title: 000049973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 4 O 1
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: -587.695934660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2289 0.0001 0.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9284 -126.3791 -138.0852 -0.0002 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -587.695934661 Eh
Zero-point correction 0.120029 Eh
Thermal correction to Energy 0.135169 Eh
Thermal correction to Enthalpy 0.136113 Eh
Thermal correction to Gibbs Free Energy 0.073476 Eh
Sum of electronic and zero-point Energies -587.575906 Eh
Sum of electronic and thermal Energies -587.560766 Eh
Sum of electronic and thermal Enthalpies -587.559822 Eh
Sum of electronic and thermal Free Energies -587.622458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.2289 -0.0001 0.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9284 -126.2311 -138.0852 0.0001 0.0001 0.0000

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