GENERAL INFO

Title: 000009445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 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: -1414.18638539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7502 -2.2565 -0.0795 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5939 -89.3743 -83.2623 7.4210 0.4386 0.2516

JOB |

Energies

Energy Value Units
SCF Done: -1414.18638072 Eh
Zero-point correction 0.097098 Eh
Thermal correction to Energy 0.107708 Eh
Thermal correction to Enthalpy 0.108652 Eh
Thermal correction to Gibbs Free Energy 0.059888 Eh
Sum of electronic and zero-point Energies -1414.089283 Eh
Sum of electronic and thermal Energies -1414.078673 Eh
Sum of electronic and thermal Enthalpies -1414.077728 Eh
Sum of electronic and thermal Free Energies -1414.126492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0445 -2.6589 0.0073 2.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1666 -83.5385 -83.2817 -11.4968 0.0288 -0.0037

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