GENERAL INFO

Title: 000010780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1531.89677435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5472 -4.0868 -0.3447 5.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6961 -104.8184 -101.5160 -7.1758 -0.8363 1.1361

JOB |

Energies

Energy Value Units
SCF Done: -1531.89678621 Eh
Zero-point correction 0.179527 Eh
Thermal correction to Energy 0.195218 Eh
Thermal correction to Enthalpy 0.196162 Eh
Thermal correction to Gibbs Free Energy 0.132665 Eh
Sum of electronic and zero-point Energies -1531.717259 Eh
Sum of electronic and thermal Energies -1531.701568 Eh
Sum of electronic and thermal Enthalpies -1531.700624 Eh
Sum of electronic and thermal Free Energies -1531.764121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5973 -4.0573 0.0433 5.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7321 -103.6244 -101.6483 -9.2204 0.2867 0.6873

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