GENERAL INFO

Title: 000154862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1723.47335341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5293 -2.7891 -0.1404 3.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0988 -82.8565 -79.4445 2.8077 2.1462 2.3559

JOB |

Energies

Energy Value Units
SCF Done: -1723.47336851 Eh
Zero-point correction 0.093766 Eh
Thermal correction to Energy 0.104911 Eh
Thermal correction to Enthalpy 0.105856 Eh
Thermal correction to Gibbs Free Energy 0.054151 Eh
Sum of electronic and zero-point Energies -1723.379603 Eh
Sum of electronic and thermal Energies -1723.368457 Eh
Sum of electronic and thermal Enthalpies -1723.367513 Eh
Sum of electronic and thermal Free Energies -1723.419217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2065 -2.8181 0.8602 3.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6459 -82.3070 -78.3681 -4.4571 3.0980 -1.8031

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