GENERAL INFO

Title: 000074828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -771.210983683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4952 -0.8220 -0.0050 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6789 -57.3736 -56.7420 12.6327 -0.0526 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -771.210984415 Eh
Zero-point correction 0.181694 Eh
Thermal correction to Energy 0.192398 Eh
Thermal correction to Enthalpy 0.193343 Eh
Thermal correction to Gibbs Free Energy 0.143939 Eh
Sum of electronic and zero-point Energies -771.029290 Eh
Sum of electronic and thermal Energies -771.018586 Eh
Sum of electronic and thermal Enthalpies -771.017642 Eh
Sum of electronic and thermal Free Energies -771.067046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4849 -0.8527 0.0024 2.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4373 -57.1379 -56.7419 -12.7847 -0.0063 0.0042

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