GENERAL INFO

Title: 000070295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 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: -882.998824205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7315 1.5862 -0.0132 4.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5778 -71.9995 -73.3429 -2.7722 0.0254 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -882.998808482 Eh
Zero-point correction 0.154872 Eh
Thermal correction to Energy 0.165213 Eh
Thermal correction to Enthalpy 0.166157 Eh
Thermal correction to Gibbs Free Energy 0.117143 Eh
Sum of electronic and zero-point Energies -882.843936 Eh
Sum of electronic and thermal Energies -882.833596 Eh
Sum of electronic and thermal Enthalpies -882.832652 Eh
Sum of electronic and thermal Free Energies -882.881666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6269 -1.8129 0.0010 4.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5873 -71.9557 -73.3427 -3.3276 0.0026 0.0042

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