GENERAL INFO

Title: 000110603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 O 1
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: -1343.56812988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9876 -1.2171 -0.4835 4.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5762 -90.8972 -87.1684 1.0899 0.8581 -1.1449

JOB |

Energies

Energy Value Units
SCF Done: -1343.56807524 Eh
Zero-point correction 0.165297 Eh
Thermal correction to Energy 0.177910 Eh
Thermal correction to Enthalpy 0.178855 Eh
Thermal correction to Gibbs Free Energy 0.126025 Eh
Sum of electronic and zero-point Energies -1343.402778 Eh
Sum of electronic and thermal Energies -1343.390165 Eh
Sum of electronic and thermal Enthalpies -1343.389221 Eh
Sum of electronic and thermal Free Energies -1343.442051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0014 1.2685 0.0256 4.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1959 -91.2576 -86.8646 -1.4893 -0.0800 -0.0448

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