GENERAL INFO

Title: 000247902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O
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: -1343.57128876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2227 2.1851 0.2688 3.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1794 -73.2132 -86.9651 -5.4483 -0.0730 1.9477

JOB |

Energies

Energy Value Units
SCF Done: -1343.57122711 Eh
Zero-point correction 0.165886 Eh
Thermal correction to Energy 0.178785 Eh
Thermal correction to Enthalpy 0.179729 Eh
Thermal correction to Gibbs Free Energy 0.126332 Eh
Sum of electronic and zero-point Energies -1343.405341 Eh
Sum of electronic and thermal Energies -1343.392442 Eh
Sum of electronic and thermal Enthalpies -1343.391498 Eh
Sum of electronic and thermal Free Energies -1343.444896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 -2.4373 -0.2362 3.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9119 -71.1163 -87.0141 3.7614 -0.1752 1.8064

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