GENERAL INFO

Title: 000283706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8BrCl4NO
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: -2558.75946720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7463 -1.8268 -1.0297 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5107 -167.9050 -166.2359 -9.8200 6.3041 -5.5898

JOB |

Energies

Energy Value Units
SCF Done: -2558.75947364 Eh
Zero-point correction 0.190787 Eh
Thermal correction to Energy 0.211276 Eh
Thermal correction to Enthalpy 0.212220 Eh
Thermal correction to Gibbs Free Energy 0.136668 Eh
Sum of electronic and zero-point Energies -2558.568686 Eh
Sum of electronic and thermal Energies -2558.548197 Eh
Sum of electronic and thermal Enthalpies -2558.547253 Eh
Sum of electronic and thermal Free Energies -2558.622806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2265 -2.0044 -0.9401 2.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4683 -173.7530 -165.3295 -10.6459 7.6678 -3.2722

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