GENERAL INFO

Title: 000236220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl3O
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: -1724.44671360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 -1.9290 1.3972 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5325 -88.6292 -85.1601 3.7309 -4.4253 -2.5934

JOB |

Energies

Energy Value Units
SCF Done: -1724.44675629 Eh
Zero-point correction 0.101987 Eh
Thermal correction to Energy 0.112587 Eh
Thermal correction to Enthalpy 0.113531 Eh
Thermal correction to Gibbs Free Energy 0.064403 Eh
Sum of electronic and zero-point Energies -1724.344769 Eh
Sum of electronic and thermal Energies -1724.334169 Eh
Sum of electronic and thermal Enthalpies -1724.333225 Eh
Sum of electronic and thermal Free Energies -1724.382354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6568 -2.1819 1.2905 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4046 -86.4828 -85.0338 4.2386 -3.5666 -3.9253

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