GENERAL INFO

Title: 000187682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1469.29101402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5175 -2.7223 -0.7223 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9253 -115.7342 -112.1328 0.5117 -0.8719 1.8367

JOB |

Energies

Energy Value Units
SCF Done: -1469.29094336 Eh
Zero-point correction 0.152075 Eh
Thermal correction to Energy 0.166484 Eh
Thermal correction to Enthalpy 0.167428 Eh
Thermal correction to Gibbs Free Energy 0.107228 Eh
Sum of electronic and zero-point Energies -1469.138869 Eh
Sum of electronic and thermal Energies -1469.124459 Eh
Sum of electronic and thermal Enthalpies -1469.123515 Eh
Sum of electronic and thermal Free Energies -1469.183716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3192 -3.0471 -0.0718 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0364 -114.1937 -113.0667 -4.5212 -1.1567 -2.4508

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