GENERAL INFO

Title: 000081514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49903
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: -770.034182943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6426 -0.2830 1.1035 3.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3933 -59.5037 -54.9478 0.4808 -1.4191 -1.3107

JOB |

Energies

Energy Value Units
SCF Done: -770.034220311 Eh
Zero-point correction 0.157162 Eh
Thermal correction to Energy 0.167204 Eh
Thermal correction to Enthalpy 0.168148 Eh
Thermal correction to Gibbs Free Energy 0.121536 Eh
Sum of electronic and zero-point Energies -769.877059 Eh
Sum of electronic and thermal Energies -769.867017 Eh
Sum of electronic and thermal Enthalpies -769.866073 Eh
Sum of electronic and thermal Free Energies -769.912684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5372 -0.8935 -1.1221 3.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3145 -60.2808 -54.5647 1.0945 0.9234 -0.9022

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