GENERAL INFO

Title: 000230145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16Br2O4
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: -1136.05550455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2735 -3.2833 3.8487 5.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4801 -165.5959 -179.2005 -0.2770 -1.9558 3.9938

JOB |

Energies

Energy Value Units
SCF Done: -1136.05555937 Eh
Zero-point correction 0.315373 Eh
Thermal correction to Energy 0.339695 Eh
Thermal correction to Enthalpy 0.340639 Eh
Thermal correction to Gibbs Free Energy 0.257309 Eh
Sum of electronic and zero-point Energies -1135.740186 Eh
Sum of electronic and thermal Energies -1135.715864 Eh
Sum of electronic and thermal Enthalpies -1135.714920 Eh
Sum of electronic and thermal Free Energies -1135.798250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3693 4.0663 -2.9990 5.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6723 -162.2145 -175.8130 0.2369 2.2511 3.7137

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