GENERAL INFO

Title: 000061129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.729585451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6090 -0.8037 1.9825 6.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6432 -109.0912 -111.5166 -5.1725 9.8692 2.1222

JOB |

Energies

Energy Value Units
SCF Done: -774.729478868 Eh
Zero-point correction 0.388600 Eh
Thermal correction to Energy 0.406274 Eh
Thermal correction to Enthalpy 0.407218 Eh
Thermal correction to Gibbs Free Energy 0.346058 Eh
Sum of electronic and zero-point Energies -774.340879 Eh
Sum of electronic and thermal Energies -774.323205 Eh
Sum of electronic and thermal Enthalpies -774.322260 Eh
Sum of electronic and thermal Free Energies -774.383421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5903 -0.9684 1.9602 6.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2698 -109.5111 -111.4003 -6.2177 9.8783 2.4304

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