GENERAL INFO

Title: 000047238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Br 1 Cl 3 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: -1855.20889897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3694 0.5657 -0.0810 0.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9894 -110.2439 -117.9750 10.6145 -2.9730 -1.2882

JOB |

Energies

Energy Value Units
SCF Done: -1855.20895081 Eh
Zero-point correction 0.188055 Eh
Thermal correction to Energy 0.205802 Eh
Thermal correction to Enthalpy 0.206746 Eh
Thermal correction to Gibbs Free Energy 0.137955 Eh
Sum of electronic and zero-point Energies -1855.020895 Eh
Sum of electronic and thermal Energies -1855.003149 Eh
Sum of electronic and thermal Enthalpies -1855.002205 Eh
Sum of electronic and thermal Free Energies -1855.070996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3128 0.5364 -0.2749 0.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7917 -109.8644 -116.3703 8.3389 -6.0572 -4.1181

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