GENERAL INFO

Title: 000273153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2O2
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: -1494.82890128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6412 0.1741 0.4175 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8925 -112.7039 -100.1707 -1.8664 1.5787 0.8703

JOB |

Energies

Energy Value Units
SCF Done: -1494.82894078 Eh
Zero-point correction 0.182357 Eh
Thermal correction to Energy 0.196702 Eh
Thermal correction to Enthalpy 0.197646 Eh
Thermal correction to Gibbs Free Energy 0.140674 Eh
Sum of electronic and zero-point Energies -1494.646584 Eh
Sum of electronic and thermal Energies -1494.632239 Eh
Sum of electronic and thermal Enthalpies -1494.631295 Eh
Sum of electronic and thermal Free Energies -1494.688266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6634 -0.0101 0.2896 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9016 -112.4402 -100.2463 -3.7779 1.2162 0.2427

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