GENERAL INFO

Title: 000116795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 Cl 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: -1084.91091924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 -0.1976 -2.3073 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0920 -112.4985 -116.1650 0.2623 -14.7929 2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1084.91086855 Eh
Zero-point correction 0.386724 Eh
Thermal correction to Energy 0.408876 Eh
Thermal correction to Enthalpy 0.409820 Eh
Thermal correction to Gibbs Free Energy 0.329880 Eh
Sum of electronic and zero-point Energies -1084.524145 Eh
Sum of electronic and thermal Energies -1084.501993 Eh
Sum of electronic and thermal Enthalpies -1084.501049 Eh
Sum of electronic and thermal Free Energies -1084.580988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 0.0841 -2.2984 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6661 -112.7303 -114.5267 1.0505 13.5830 -1.9570

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