GENERAL INFO

Title: 000107167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 Cl 2 O 1
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: -1394.41070493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0496 -0.1248 0.0181 0.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0145 -115.0335 -102.6494 -0.2476 0.7936 -2.1093

JOB |

Energies

Energy Value Units
SCF Done: -1394.41071545 Eh
Zero-point correction 0.163684 Eh
Thermal correction to Energy 0.177886 Eh
Thermal correction to Enthalpy 0.178830 Eh
Thermal correction to Gibbs Free Energy 0.118701 Eh
Sum of electronic and zero-point Energies -1394.247031 Eh
Sum of electronic and thermal Energies -1394.232829 Eh
Sum of electronic and thermal Enthalpies -1394.231885 Eh
Sum of electronic and thermal Free Energies -1394.292015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0604 -0.1197 -0.0165 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1861 -112.6480 -104.8393 0.6610 1.2416 -5.2073

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