GENERAL INFO

Title: 000284941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2O2
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: -793.135860489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0027 0.7772 -0.1214 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6548 -118.9518 -146.5068 -9.8626 -5.7934 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -793.135773046 Eh
Zero-point correction 0.234864 Eh
Thermal correction to Energy 0.253051 Eh
Thermal correction to Enthalpy 0.253996 Eh
Thermal correction to Gibbs Free Energy 0.185753 Eh
Sum of electronic and zero-point Energies -792.900909 Eh
Sum of electronic and thermal Energies -792.882722 Eh
Sum of electronic and thermal Enthalpies -792.881777 Eh
Sum of electronic and thermal Free Energies -792.950020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9928 0.7816 -0.2154 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7357 -120.1599 -143.1415 -12.7987 -4.3751 -7.7446

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