GENERAL INFO

Title: 000170270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -845.185008167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2123 1.6900 0.9277 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2765 -59.9699 -65.7775 -5.0939 -1.7672 2.9893

JOB |

Energies

Energy Value Units
SCF Done: -845.185008926 Eh
Zero-point correction 0.161655 Eh
Thermal correction to Energy 0.172901 Eh
Thermal correction to Enthalpy 0.173845 Eh
Thermal correction to Gibbs Free Energy 0.123702 Eh
Sum of electronic and zero-point Energies -845.023354 Eh
Sum of electronic and thermal Energies -845.012108 Eh
Sum of electronic and thermal Enthalpies -845.011164 Eh
Sum of electronic and thermal Free Energies -845.061307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0975 -0.6897 -1.9331 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8168 -63.3038 -63.1434 -4.4105 -3.3212 3.8979

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