GENERAL INFO

Title: 000104105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Br 6 O 2
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: -728.786211279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0350 2.9598 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8924 -167.9680 -184.5194 0.0074 0.0006 -0.1961

JOB |

Energies

Energy Value Units
SCF Done: -728.786211047 Eh
Zero-point correction 0.151171 Eh
Thermal correction to Energy 0.172737 Eh
Thermal correction to Enthalpy 0.173681 Eh
Thermal correction to Gibbs Free Energy 0.093123 Eh
Sum of electronic and zero-point Energies -728.635040 Eh
Sum of electronic and thermal Energies -728.613474 Eh
Sum of electronic and thermal Enthalpies -728.612530 Eh
Sum of electronic and thermal Free Energies -728.693088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0031 2.9600 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8926 -167.9657 -184.9170 0.0077 0.0001 0.0229

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