GENERAL INFO

Title: 000018474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13495
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: -845.183870244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5361 -0.1201 -1.7719 2.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3748 -68.2824 -59.9766 7.6088 5.2272 1.3962

JOB |

Energies

Energy Value Units
SCF Done: -845.183865608 Eh
Zero-point correction 0.162735 Eh
Thermal correction to Energy 0.173912 Eh
Thermal correction to Enthalpy 0.174856 Eh
Thermal correction to Gibbs Free Energy 0.122312 Eh
Sum of electronic and zero-point Energies -845.021130 Eh
Sum of electronic and thermal Energies -845.009954 Eh
Sum of electronic and thermal Enthalpies -845.009009 Eh
Sum of electronic and thermal Free Energies -845.061553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5932 0.1889 1.7142 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4054 -66.7927 -59.9885 -8.3848 -3.6487 2.9132

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