GENERAL INFO

Title: 000013672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9847
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: -997.398121965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9903 2.0435 -0.8556 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7472 -81.7205 -82.2316 2.5812 -6.6348 -3.0544

JOB |

Energies

Energy Value Units
SCF Done: -997.398069684 Eh
Zero-point correction 0.186871 Eh
Thermal correction to Energy 0.199645 Eh
Thermal correction to Enthalpy 0.200590 Eh
Thermal correction to Gibbs Free Energy 0.142174 Eh
Sum of electronic and zero-point Energies -997.211199 Eh
Sum of electronic and thermal Energies -997.198424 Eh
Sum of electronic and thermal Enthalpies -997.197480 Eh
Sum of electronic and thermal Free Energies -997.255896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9188 -1.2737 1.8498 2.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3548 -84.5353 -78.3143 2.5874 5.5158 -0.5155

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