GENERAL INFO

Title: 000085200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54439
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: -1531.90362967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5260 -1.8792 1.7304 2.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3732 -108.1713 -100.9281 4.6098 8.7123 -1.6415

JOB |

Energies

Energy Value Units
SCF Done: -1531.90367588 Eh
Zero-point correction 0.179084 Eh
Thermal correction to Energy 0.195206 Eh
Thermal correction to Enthalpy 0.196150 Eh
Thermal correction to Gibbs Free Energy 0.133029 Eh
Sum of electronic and zero-point Energies -1531.724592 Eh
Sum of electronic and thermal Energies -1531.708470 Eh
Sum of electronic and thermal Enthalpies -1531.707526 Eh
Sum of electronic and thermal Free Energies -1531.770647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5681 1.6952 1.8765 2.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6108 -108.9348 -100.9349 4.1930 -7.2650 1.7582

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