GENERAL INFO

Title: 000069887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1837.62549301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3368 3.2066 -0.0891 3.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9046 -93.2015 -95.6347 4.6458 -0.2529 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -1837.62555415 Eh
Zero-point correction 0.110443 Eh
Thermal correction to Energy 0.123220 Eh
Thermal correction to Enthalpy 0.124165 Eh
Thermal correction to Gibbs Free Energy 0.068240 Eh
Sum of electronic and zero-point Energies -1837.515112 Eh
Sum of electronic and thermal Energies -1837.502334 Eh
Sum of electronic and thermal Enthalpies -1837.501389 Eh
Sum of electronic and thermal Free Energies -1837.557314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0106 -3.3249 0.0026 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7902 -94.1146 -95.6314 6.5975 -0.0068 -0.0314

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