GENERAL INFO

Title: 000108331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 2
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: -816.315557389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4839 -0.0806 -0.1133 0.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1714 -115.1361 -116.8794 0.7913 2.7787 1.8845

JOB |

Energies

Energy Value Units
SCF Done: -816.315538420 Eh
Zero-point correction 0.458840 Eh
Thermal correction to Energy 0.481482 Eh
Thermal correction to Enthalpy 0.482426 Eh
Thermal correction to Gibbs Free Energy 0.403015 Eh
Sum of electronic and zero-point Energies -815.856699 Eh
Sum of electronic and thermal Energies -815.834056 Eh
Sum of electronic and thermal Enthalpies -815.833112 Eh
Sum of electronic and thermal Free Energies -815.912523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4835 0.1266 -0.0566 0.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4613 -115.0206 -116.7282 1.6707 -1.9702 -1.6582

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