GENERAL INFO

Title: 000297751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.684320991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5167 1.5963 0.4839 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5253 -108.9524 -103.7480 -10.8729 -2.7827 -1.5171

JOB |

Energies

Energy Value Units
SCF Done: -736.684171875 Eh
Zero-point correction 0.383297 Eh
Thermal correction to Energy 0.400401 Eh
Thermal correction to Enthalpy 0.401345 Eh
Thermal correction to Gibbs Free Energy 0.337179 Eh
Sum of electronic and zero-point Energies -736.300875 Eh
Sum of electronic and thermal Energies -736.283771 Eh
Sum of electronic and thermal Enthalpies -736.282827 Eh
Sum of electronic and thermal Free Energies -736.346993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5156 -1.5533 0.6097 2.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5855 -108.7380 -104.0456 -10.6596 3.7290 1.9482

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