GENERAL INFO

Title: 000234696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2
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: -923.657034537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9213 0.1710 -3.1065 4.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5941 -76.0858 -73.1686 0.8276 7.0481 0.2836

JOB |

Energies

Energy Value Units
SCF Done: -923.656939955 Eh
Zero-point correction 0.219281 Eh
Thermal correction to Energy 0.231662 Eh
Thermal correction to Enthalpy 0.232606 Eh
Thermal correction to Gibbs Free Energy 0.181162 Eh
Sum of electronic and zero-point Energies -923.437659 Eh
Sum of electronic and thermal Energies -923.425278 Eh
Sum of electronic and thermal Enthalpies -923.424334 Eh
Sum of electronic and thermal Free Energies -923.475778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2396 -0.2624 -2.7671 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2260 -76.1153 -71.1032 0.5607 -5.6674 0.1726

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