GENERAL INFO

Title: 000046701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1815.95153474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 -0.8517 -0.5892 1.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7672 -105.2608 -111.0617 8.8591 3.3714 2.3007

JOB |

Energies

Energy Value Units
SCF Done: -1815.95157033 Eh
Zero-point correction 0.160975 Eh
Thermal correction to Energy 0.177035 Eh
Thermal correction to Enthalpy 0.177979 Eh
Thermal correction to Gibbs Free Energy 0.113996 Eh
Sum of electronic and zero-point Energies -1815.790596 Eh
Sum of electronic and thermal Energies -1815.774535 Eh
Sum of electronic and thermal Enthalpies -1815.773591 Eh
Sum of electronic and thermal Free Energies -1815.837575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 0.6899 0.8119 1.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5222 -104.8795 -109.3450 -7.0482 -5.3623 4.4050

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