GENERAL INFO

Title: 000239420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Br2ClO
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: -1215.42308232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6165 1.3007 -0.0633 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2458 -138.6067 -156.1937 15.9915 -0.4138 3.7359

JOB |

Energies

Energy Value Units
SCF Done: -1215.42305981 Eh
Zero-point correction 0.227402 Eh
Thermal correction to Energy 0.245964 Eh
Thermal correction to Enthalpy 0.246908 Eh
Thermal correction to Gibbs Free Energy 0.176296 Eh
Sum of electronic and zero-point Energies -1215.195658 Eh
Sum of electronic and thermal Energies -1215.177096 Eh
Sum of electronic and thermal Enthalpies -1215.176152 Eh
Sum of electronic and thermal Free Energies -1215.246763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7164 -0.9960 0.6079 2.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8212 -143.0667 -149.4357 13.2707 -5.8016 -9.6097

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