GENERAL INFO

Title: 000083256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1491.47067880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1128 -4.1430 -1.1067 5.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1344 -96.2219 -93.7866 2.2728 5.7572 2.4302

JOB |

Energies

Energy Value Units
SCF Done: -1491.47063475 Eh
Zero-point correction 0.129766 Eh
Thermal correction to Energy 0.143231 Eh
Thermal correction to Enthalpy 0.144175 Eh
Thermal correction to Gibbs Free Energy 0.087886 Eh
Sum of electronic and zero-point Energies -1491.340869 Eh
Sum of electronic and thermal Energies -1491.327403 Eh
Sum of electronic and thermal Enthalpies -1491.326459 Eh
Sum of electronic and thermal Free Energies -1491.382749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7653 -4.3062 -1.3743 5.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2863 -95.4254 -94.6558 1.7251 6.6999 2.3035

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