GENERAL INFO

Title: 000192979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 3
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: -811.771251932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5317 -0.2078 -0.1762 3.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3408 -110.2637 -110.0083 -9.8815 -1.6946 -3.7073

JOB |

Energies

Energy Value Units
SCF Done: -811.771297598 Eh
Zero-point correction 0.384792 Eh
Thermal correction to Energy 0.403801 Eh
Thermal correction to Enthalpy 0.404745 Eh
Thermal correction to Gibbs Free Energy 0.341002 Eh
Sum of electronic and zero-point Energies -811.386506 Eh
Sum of electronic and thermal Energies -811.367497 Eh
Sum of electronic and thermal Enthalpies -811.366553 Eh
Sum of electronic and thermal Free Energies -811.430296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 -0.0753 -0.0554 3.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1025 -111.7141 -110.2611 -10.1267 1.7456 4.1990

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