GENERAL INFO

Title: 000117301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.639377780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 -0.6505 0.5092 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7819 -104.3651 -103.4846 -3.2816 -2.0716 -0.6698

JOB |

Energies

Energy Value Units
SCF Done: -736.639392758 Eh
Zero-point correction 0.378683 Eh
Thermal correction to Energy 0.397869 Eh
Thermal correction to Enthalpy 0.398814 Eh
Thermal correction to Gibbs Free Energy 0.332452 Eh
Sum of electronic and zero-point Energies -736.260710 Eh
Sum of electronic and thermal Energies -736.241523 Eh
Sum of electronic and thermal Enthalpies -736.240579 Eh
Sum of electronic and thermal Free Energies -736.306940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 -0.6603 0.5056 1.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1158 -104.3212 -103.4597 -3.3352 -2.1811 -0.5661

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