GENERAL INFO

Title: 000143417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -809.245519029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 2.0247 -1.3674 2.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2953 -61.8357 -65.2662 -7.1680 5.1894 1.1809

JOB |

Energies

Energy Value Units
SCF Done: -809.245493990 Eh
Zero-point correction 0.185614 Eh
Thermal correction to Energy 0.196900 Eh
Thermal correction to Enthalpy 0.197845 Eh
Thermal correction to Gibbs Free Energy 0.147575 Eh
Sum of electronic and zero-point Energies -809.059880 Eh
Sum of electronic and thermal Energies -809.048594 Eh
Sum of electronic and thermal Enthalpies -809.047649 Eh
Sum of electronic and thermal Free Energies -809.097919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3349 2.2195 0.9765 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4377 -61.3334 -63.1790 7.0854 3.7502 0.1877

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