GENERAL INFO

Title: 000097752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 2
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: -997.397813094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 2.8031 -1.2778 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2201 -87.7562 -81.3574 2.9467 -2.2873 -1.3803

JOB |

Energies

Energy Value Units
SCF Done: -997.397815244 Eh
Zero-point correction 0.186170 Eh
Thermal correction to Energy 0.199271 Eh
Thermal correction to Enthalpy 0.200216 Eh
Thermal correction to Gibbs Free Energy 0.144030 Eh
Sum of electronic and zero-point Energies -997.211646 Eh
Sum of electronic and thermal Energies -997.198544 Eh
Sum of electronic and thermal Enthalpies -997.197600 Eh
Sum of electronic and thermal Free Energies -997.253785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 -2.5041 -1.6974 3.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6608 -88.1654 -81.5216 -0.0394 0.1199 -0.1032

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