GENERAL INFO

Title: 000186292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 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: -1212.02099233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1749 -0.3409 0.2932 1.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1548 -139.2417 -142.8598 0.3746 0.4911 -2.0950

JOB |

Energies

Energy Value Units
SCF Done: -1212.02093548 Eh
Zero-point correction 0.173371 Eh
Thermal correction to Energy 0.190751 Eh
Thermal correction to Enthalpy 0.191695 Eh
Thermal correction to Gibbs Free Energy 0.123281 Eh
Sum of electronic and zero-point Energies -1211.847565 Eh
Sum of electronic and thermal Energies -1211.830185 Eh
Sum of electronic and thermal Enthalpies -1211.829241 Eh
Sum of electronic and thermal Free Energies -1211.897654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1890 0.4053 0.0734 1.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1848 -138.7569 -143.8686 1.1330 -0.3159 0.2910

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