GENERAL INFO

Title: 000247901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150924
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: -1343.57174162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7013 1.2868 -0.5139 3.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7086 -78.5515 -86.9327 -11.2723 1.1513 -1.6530

JOB |

Energies

Energy Value Units
SCF Done: -1343.57177316 Eh
Zero-point correction 0.166056 Eh
Thermal correction to Energy 0.178870 Eh
Thermal correction to Enthalpy 0.179814 Eh
Thermal correction to Gibbs Free Energy 0.126776 Eh
Sum of electronic and zero-point Energies -1343.405717 Eh
Sum of electronic and thermal Energies -1343.392903 Eh
Sum of electronic and thermal Enthalpies -1343.391959 Eh
Sum of electronic and thermal Free Energies -1343.444997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 -2.6746 0.4894 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0527 -68.1607 -86.9404 1.0948 0.0669 -2.0168

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