GENERAL INFO

Title: 000084099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1492.64737512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6210 1.4140 1.9545 5.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7741 -95.3664 -92.8352 1.6885 4.4678 1.2900

JOB |

Energies

Energy Value Units
SCF Done: -1492.64736784 Eh
Zero-point correction 0.151807 Eh
Thermal correction to Energy 0.165899 Eh
Thermal correction to Enthalpy 0.166843 Eh
Thermal correction to Gibbs Free Energy 0.107307 Eh
Sum of electronic and zero-point Energies -1492.495560 Eh
Sum of electronic and thermal Energies -1492.481469 Eh
Sum of electronic and thermal Enthalpies -1492.480524 Eh
Sum of electronic and thermal Free Energies -1492.540061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4359 -2.7378 0.0387 5.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0954 -91.6906 -95.7128 -6.1647 0.0651 0.0439

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