GENERAL INFO

Title: 000083572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -770.015172749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4937 2.9038 1.1523 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7934 -58.8898 -55.0232 1.9769 2.0474 -1.0611

JOB |

Energies

Energy Value Units
SCF Done: -770.015147307 Eh
Zero-point correction 0.156660 Eh
Thermal correction to Energy 0.166837 Eh
Thermal correction to Enthalpy 0.167782 Eh
Thermal correction to Gibbs Free Energy 0.120721 Eh
Sum of electronic and zero-point Energies -769.858488 Eh
Sum of electronic and thermal Energies -769.848310 Eh
Sum of electronic and thermal Enthalpies -769.847366 Eh
Sum of electronic and thermal Free Energies -769.894426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2735 -3.3536 -0.0652 4.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2255 -59.8881 -54.6176 -1.7010 -0.5651 0.6392

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