GENERAL INFO

Title: 000230585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2O
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: -564.539252324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1261 0.3610 1.9489 1.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3334 -97.0920 -111.1396 5.9364 -2.5173 3.2829

JOB |

Energies

Energy Value Units
SCF Done: -564.539300716 Eh
Zero-point correction 0.184750 Eh
Thermal correction to Energy 0.198686 Eh
Thermal correction to Enthalpy 0.199631 Eh
Thermal correction to Gibbs Free Energy 0.141115 Eh
Sum of electronic and zero-point Energies -564.354551 Eh
Sum of electronic and thermal Energies -564.340614 Eh
Sum of electronic and thermal Enthalpies -564.339670 Eh
Sum of electronic and thermal Free Energies -564.398185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2541 0.3774 1.9334 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5054 -94.8259 -108.1908 0.8293 -3.2033 2.4782

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