GENERAL INFO

Title: 000137086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71278
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: -845.179172452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 -1.9618 0.2926 2.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1909 -59.6398 -66.5818 5.1451 -2.0197 -2.5832

JOB |

Energies

Energy Value Units
SCF Done: -845.179181426 Eh
Zero-point correction 0.162202 Eh
Thermal correction to Energy 0.173515 Eh
Thermal correction to Enthalpy 0.174459 Eh
Thermal correction to Gibbs Free Energy 0.123277 Eh
Sum of electronic and zero-point Energies -845.016980 Eh
Sum of electronic and thermal Energies -845.005666 Eh
Sum of electronic and thermal Enthalpies -845.004722 Eh
Sum of electronic and thermal Free Energies -845.055905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9741 -0.6030 2.0750 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1854 -64.9576 -62.5295 -3.3041 4.0914 -3.7046

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