GENERAL INFO

Title: 000005759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1798.39077100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 1.7233 -1.3700 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2578 -82.6272 -93.9945 -8.0216 -5.8997 2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1798.39078543 Eh
Zero-point correction 0.082658 Eh
Thermal correction to Energy 0.094112 Eh
Thermal correction to Enthalpy 0.095057 Eh
Thermal correction to Gibbs Free Energy 0.042696 Eh
Sum of electronic and zero-point Energies -1798.308127 Eh
Sum of electronic and thermal Energies -1798.296673 Eh
Sum of electronic and thermal Enthalpies -1798.295729 Eh
Sum of electronic and thermal Free Energies -1798.348090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0993 -1.8028 1.3946 2.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4950 -76.9399 -94.2415 5.0006 4.4775 4.6563

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