GENERAL INFO

Title: 000263097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29ClO
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: -1123.29248101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9043 1.2072 -0.0616 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2788 -119.5183 -112.3295 7.8660 -0.4909 0.2471

JOB |

Energies

Energy Value Units
SCF Done: -1123.29248842 Eh
Zero-point correction 0.409281 Eh
Thermal correction to Energy 0.431947 Eh
Thermal correction to Enthalpy 0.432891 Eh
Thermal correction to Gibbs Free Energy 0.352700 Eh
Sum of electronic and zero-point Energies -1122.883207 Eh
Sum of electronic and thermal Energies -1122.860542 Eh
Sum of electronic and thermal Enthalpies -1122.859597 Eh
Sum of electronic and thermal Free Energies -1122.939789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8815 -1.2803 0.0178 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6619 -120.0165 -112.3205 -8.5918 0.1392 0.0115

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