GENERAL INFO

Title: 000045429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28196
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: -845.108030717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 4.6687 0.2841 4.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6474 -61.3004 -62.5832 -1.6515 2.3874 0.0322

JOB |

Energies

Energy Value Units
SCF Done: -845.108022001 Eh
Zero-point correction 0.160604 Eh
Thermal correction to Energy 0.172226 Eh
Thermal correction to Enthalpy 0.173170 Eh
Thermal correction to Gibbs Free Energy 0.121296 Eh
Sum of electronic and zero-point Energies -844.947418 Eh
Sum of electronic and thermal Energies -844.935796 Eh
Sum of electronic and thermal Enthalpies -844.934852 Eh
Sum of electronic and thermal Free Energies -844.986726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 -4.6201 0.7324 4.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6384 -59.6534 -62.6787 -1.8719 -2.1772 -0.0020

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