GENERAL INFO

Title: 000051799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Br 2 O 3
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: -1176.28651541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0636 1.9906 -0.2309 2.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9741 -185.2142 -184.8982 -0.8182 -12.4336 -3.2259

JOB |

Energies

Energy Value Units
SCF Done: -1176.28650069 Eh
Zero-point correction 0.347047 Eh
Thermal correction to Energy 0.373571 Eh
Thermal correction to Enthalpy 0.374515 Eh
Thermal correction to Gibbs Free Energy 0.287752 Eh
Sum of electronic and zero-point Energies -1175.939454 Eh
Sum of electronic and thermal Energies -1175.912930 Eh
Sum of electronic and thermal Enthalpies -1175.911986 Eh
Sum of electronic and thermal Free Energies -1175.998748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 2.0467 0.9430 2.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4487 -183.9417 -185.3113 2.0632 -11.7551 3.0423

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