GENERAL INFO

Title: 000027582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 1
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: -1685.18201079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4844 -1.0600 0.0001 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9168 -74.3125 -79.9154 4.6698 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1685.18199793 Eh
Zero-point correction 0.073560 Eh
Thermal correction to Energy 0.082897 Eh
Thermal correction to Enthalpy 0.083841 Eh
Thermal correction to Gibbs Free Energy 0.037969 Eh
Sum of electronic and zero-point Energies -1685.108438 Eh
Sum of electronic and thermal Energies -1685.099101 Eh
Sum of electronic and thermal Enthalpies -1685.098157 Eh
Sum of electronic and thermal Free Energies -1685.144029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2833 1.2960 0.0001 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7829 -74.8865 -79.9156 4.2254 -0.0001 0.0003

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