GENERAL INFO

Title: 000108419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 1 Cl 2 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: -1587.28255986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0689 -0.8142 -2.3289 4.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4101 -129.5060 -135.9328 0.0138 3.9791 -2.6860

JOB |

Energies

Energy Value Units
SCF Done: -1587.28254091 Eh
Zero-point correction 0.250606 Eh
Thermal correction to Energy 0.269599 Eh
Thermal correction to Enthalpy 0.270543 Eh
Thermal correction to Gibbs Free Energy 0.198236 Eh
Sum of electronic and zero-point Energies -1587.031935 Eh
Sum of electronic and thermal Energies -1587.012942 Eh
Sum of electronic and thermal Enthalpies -1587.011998 Eh
Sum of electronic and thermal Free Energies -1587.084305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9012 2.1337 1.6924 4.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9921 -131.1567 -131.1695 -4.7701 -5.2747 -2.5821

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