GENERAL INFO

Title: 000228277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O3
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: -812.965891261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6731 -1.5245 2.9216 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1257 -103.1706 -114.0474 6.1814 -14.5356 3.9861

JOB |

Energies

Energy Value Units
SCF Done: -812.965719598 Eh
Zero-point correction 0.401450 Eh
Thermal correction to Energy 0.423088 Eh
Thermal correction to Enthalpy 0.424032 Eh
Thermal correction to Gibbs Free Energy 0.349026 Eh
Sum of electronic and zero-point Energies -812.564269 Eh
Sum of electronic and thermal Energies -812.542632 Eh
Sum of electronic and thermal Enthalpies -812.541688 Eh
Sum of electronic and thermal Free Energies -812.616693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7942 0.9070 3.0618 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6028 -101.9807 -114.8305 2.9275 15.5213 -1.4793

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