GENERAL INFO

Title: 000158068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1989.83792337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 3.7548 0.0001 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7508 -115.3114 -120.5099 -2.7775 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1989.83792887 Eh
Zero-point correction 0.134877 Eh
Thermal correction to Energy 0.148890 Eh
Thermal correction to Enthalpy 0.149834 Eh
Thermal correction to Gibbs Free Energy 0.092651 Eh
Sum of electronic and zero-point Energies -1989.703052 Eh
Sum of electronic and thermal Energies -1989.689039 Eh
Sum of electronic and thermal Enthalpies -1989.688095 Eh
Sum of electronic and thermal Free Energies -1989.745278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0443 -3.7398 -0.0001 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5239 -112.1772 -120.5098 0.8424 -0.0002 0.0001

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