GENERAL INFO

Title: 000190104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Br 2 Cl 1 O 2
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: -1483.19056368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7740 3.4551 -0.7284 3.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7174 -178.3756 -176.4860 -0.2554 0.8447 -6.2900

JOB |

Energies

Energy Value Units
SCF Done: -1483.19058521 Eh
Zero-point correction 0.302908 Eh
Thermal correction to Energy 0.326886 Eh
Thermal correction to Enthalpy 0.327830 Eh
Thermal correction to Gibbs Free Energy 0.244866 Eh
Sum of electronic and zero-point Energies -1482.887678 Eh
Sum of electronic and thermal Energies -1482.863699 Eh
Sum of electronic and thermal Enthalpies -1482.862755 Eh
Sum of electronic and thermal Free Energies -1482.945719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3571 3.8867 -0.6220 3.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4733 -176.8050 -176.8911 -9.3819 4.0924 -6.5111

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