GENERAL INFO

Title: 000112475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88052
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: -811.769193296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7437 0.6938 2.7909 2.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7302 -111.8005 -112.8439 0.1230 -9.0243 1.9197

JOB |

Energies

Energy Value Units
SCF Done: -811.769323498 Eh
Zero-point correction 0.384738 Eh
Thermal correction to Energy 0.404907 Eh
Thermal correction to Enthalpy 0.405851 Eh
Thermal correction to Gibbs Free Energy 0.333459 Eh
Sum of electronic and zero-point Energies -811.384586 Eh
Sum of electronic and thermal Energies -811.364416 Eh
Sum of electronic and thermal Enthalpies -811.363472 Eh
Sum of electronic and thermal Free Energies -811.435865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6694 -0.1406 2.8905 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3494 -112.1829 -111.5375 2.8112 9.9617 -1.0545

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