GENERAL INFO

Title: 000246088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O2
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: -1496.00396081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6056 -0.8688 1.6549 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3725 -101.8853 -102.5382 -8.1719 -2.5416 0.2660

JOB |

Energies

Energy Value Units
SCF Done: -1496.00397550 Eh
Zero-point correction 0.204708 Eh
Thermal correction to Energy 0.219555 Eh
Thermal correction to Enthalpy 0.220499 Eh
Thermal correction to Gibbs Free Energy 0.160518 Eh
Sum of electronic and zero-point Energies -1495.799267 Eh
Sum of electronic and thermal Energies -1495.784421 Eh
Sum of electronic and thermal Enthalpies -1495.783477 Eh
Sum of electronic and thermal Free Energies -1495.843458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7550 -0.9278 1.2403 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6988 -99.9480 -101.8345 -4.9338 -6.1693 1.0707

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