GENERAL INFO

Title: 000028998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1453.37651309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4367 2.5732 1.8119 4.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5285 -94.0664 -89.0337 -5.2459 3.3981 -3.8639

JOB |

Energies

Energy Value Units
SCF Done: -1453.37651226 Eh
Zero-point correction 0.123043 Eh
Thermal correction to Energy 0.136106 Eh
Thermal correction to Enthalpy 0.137051 Eh
Thermal correction to Gibbs Free Energy 0.082634 Eh
Sum of electronic and zero-point Energies -1453.253469 Eh
Sum of electronic and thermal Energies -1453.240406 Eh
Sum of electronic and thermal Enthalpies -1453.239462 Eh
Sum of electronic and thermal Free Energies -1453.293878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6049 -3.6951 1.1296 4.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1132 -98.7434 -89.3078 -1.0950 -4.3315 1.8309

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