GENERAL INFO

Title: 000108906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1469.52159942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7614 2.6750 2.1857 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1228 -106.5308 -116.4234 -5.4212 -5.9994 0.2732

JOB |

Energies

Energy Value Units
SCF Done: -1469.52161636 Eh
Zero-point correction 0.167641 Eh
Thermal correction to Energy 0.182229 Eh
Thermal correction to Enthalpy 0.183173 Eh
Thermal correction to Gibbs Free Energy 0.122435 Eh
Sum of electronic and zero-point Energies -1469.353976 Eh
Sum of electronic and thermal Energies -1469.339387 Eh
Sum of electronic and thermal Enthalpies -1469.338443 Eh
Sum of electronic and thermal Free Energies -1469.399182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7284 3.7172 -1.6566 4.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6322 -105.9442 -107.7094 -9.4798 1.4094 -6.1148

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