GENERAL INFO

Title: 000108785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85760
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: -811.809433933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6797 2.0803 1.4654 3.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6022 -108.8206 -110.0844 9.3700 0.3572 0.3558

JOB |

Energies

Energy Value Units
SCF Done: -811.809565514 Eh
Zero-point correction 0.383358 Eh
Thermal correction to Energy 0.402511 Eh
Thermal correction to Enthalpy 0.403455 Eh
Thermal correction to Gibbs Free Energy 0.337842 Eh
Sum of electronic and zero-point Energies -811.426208 Eh
Sum of electronic and thermal Energies -811.407054 Eh
Sum of electronic and thermal Enthalpies -811.406110 Eh
Sum of electronic and thermal Free Energies -811.471723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3412 2.2368 1.5817 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4875 -111.9776 -110.0398 9.5856 0.9539 0.2940

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