GENERAL INFO

Title: 000037454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6 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: -614.414981141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8782 1.0270 0.0007 2.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8764 -167.7635 -161.2121 -0.8271 -0.0007 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -614.414976092 Eh
Zero-point correction 0.119905 Eh
Thermal correction to Energy 0.139717 Eh
Thermal correction to Enthalpy 0.140661 Eh
Thermal correction to Gibbs Free Energy 0.063160 Eh
Sum of electronic and zero-point Energies -614.295071 Eh
Sum of electronic and thermal Energies -614.275259 Eh
Sum of electronic and thermal Enthalpies -614.274315 Eh
Sum of electronic and thermal Free Energies -614.351816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9266 0.9342 -0.0004 2.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2733 -167.6185 -161.2125 -1.0384 0.0008 0.0028

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