GENERAL INFO

Title: 000147510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80802
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: -1837.64082658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6095 1.0363 1.6636 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6031 -96.3322 -101.6120 2.4501 4.9423 0.3214

JOB |

Energies

Energy Value Units
SCF Done: -1837.64084887 Eh
Zero-point correction 0.109521 Eh
Thermal correction to Energy 0.122684 Eh
Thermal correction to Enthalpy 0.123628 Eh
Thermal correction to Gibbs Free Energy 0.067613 Eh
Sum of electronic and zero-point Energies -1837.531328 Eh
Sum of electronic and thermal Energies -1837.518165 Eh
Sum of electronic and thermal Enthalpies -1837.517221 Eh
Sum of electronic and thermal Free Energies -1837.573236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3019 -1.4629 -1.6115 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0909 -93.5953 -101.5962 -6.3998 -4.9726 1.6002

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