GENERAL INFO

Title: 000263563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Br2Cl2N2O
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: -1708.07675178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5048 2.2853 -2.7804 4.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9117 -158.2482 -166.8471 6.4483 -15.3963 0.7647

JOB |

Energies

Energy Value Units
SCF Done: -1708.07671471 Eh
Zero-point correction 0.214700 Eh
Thermal correction to Energy 0.236315 Eh
Thermal correction to Enthalpy 0.237259 Eh
Thermal correction to Gibbs Free Energy 0.160599 Eh
Sum of electronic and zero-point Energies -1707.862015 Eh
Sum of electronic and thermal Energies -1707.840400 Eh
Sum of electronic and thermal Enthalpies -1707.839456 Eh
Sum of electronic and thermal Free Energies -1707.916116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4038 2.4973 -2.6850 4.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8733 -158.6981 -167.8859 9.6738 -15.8775 1.9368

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