GENERAL INFO

Title: 000119141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 3
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: -2064.98338946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0626 2.2949 0.0000 2.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1713 -109.8902 -125.7923 10.6889 0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2064.98341175 Eh
Zero-point correction 0.138134 Eh
Thermal correction to Energy 0.153458 Eh
Thermal correction to Enthalpy 0.154403 Eh
Thermal correction to Gibbs Free Energy 0.094476 Eh
Sum of electronic and zero-point Energies -2064.845278 Eh
Sum of electronic and thermal Energies -2064.829953 Eh
Sum of electronic and thermal Enthalpies -2064.829009 Eh
Sum of electronic and thermal Free Energies -2064.888936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9849 2.3292 0.0000 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3009 -108.7817 -125.7920 -10.2571 0.0007 -0.0001

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