GENERAL INFO

Title: 000042026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 2
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: -1417.52275936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4538 -3.0263 -0.4238 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1346 -91.3372 -90.2842 7.2112 1.3427 -0.6579

JOB |

Energies

Energy Value Units
SCF Done: -1417.52275333 Eh
Zero-point correction 0.148102 Eh
Thermal correction to Energy 0.160242 Eh
Thermal correction to Enthalpy 0.161186 Eh
Thermal correction to Gibbs Free Energy 0.108327 Eh
Sum of electronic and zero-point Energies -1417.374651 Eh
Sum of electronic and thermal Energies -1417.362511 Eh
Sum of electronic and thermal Enthalpies -1417.361567 Eh
Sum of electronic and thermal Free Energies -1417.414426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4581 -3.0519 0.1059 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1422 -90.3350 -90.2254 -8.5425 0.3568 0.9272

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