GENERAL INFO

Title: 000023399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16084
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: -845.182392792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4440 0.3463 -1.8999 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9542 -63.6569 -60.4566 -15.7194 2.4228 -1.1763

JOB |

Energies

Energy Value Units
SCF Done: -845.182407185 Eh
Zero-point correction 0.162597 Eh
Thermal correction to Energy 0.173035 Eh
Thermal correction to Enthalpy 0.173979 Eh
Thermal correction to Gibbs Free Energy 0.124098 Eh
Sum of electronic and zero-point Energies -845.019811 Eh
Sum of electronic and thermal Energies -845.009372 Eh
Sum of electronic and thermal Enthalpies -845.008428 Eh
Sum of electronic and thermal Free Energies -845.058309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 0.5826 1.8599 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7127 -61.8239 -60.5521 15.3738 -0.6092 2.2973

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