GENERAL INFO

Title: 000037288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1454.56053747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8860 -3.3752 2.6053 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2578 -84.9548 -89.4517 -4.6362 -0.3069 -3.4933

JOB |

Energies

Energy Value Units
SCF Done: -1454.56052690 Eh
Zero-point correction 0.145408 Eh
Thermal correction to Energy 0.159345 Eh
Thermal correction to Enthalpy 0.160289 Eh
Thermal correction to Gibbs Free Energy 0.103866 Eh
Sum of electronic and zero-point Energies -1454.415119 Eh
Sum of electronic and thermal Energies -1454.401182 Eh
Sum of electronic and thermal Enthalpies -1454.400238 Eh
Sum of electronic and thermal Free Energies -1454.456661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0478 3.0941 2.2797 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0292 -81.1417 -90.4275 -1.5582 2.2624 2.9786

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