GENERAL INFO

Title: 000243687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4
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: -888.165646685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5258 0.5300 3.1338 3.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1166 -104.5384 -125.5106 2.5284 -4.1724 2.3229

JOB |

Energies

Energy Value Units
SCF Done: -888.165620141 Eh
Zero-point correction 0.406354 Eh
Thermal correction to Energy 0.429515 Eh
Thermal correction to Enthalpy 0.430459 Eh
Thermal correction to Gibbs Free Energy 0.352728 Eh
Sum of electronic and zero-point Energies -887.759266 Eh
Sum of electronic and thermal Energies -887.736105 Eh
Sum of electronic and thermal Enthalpies -887.735161 Eh
Sum of electronic and thermal Free Energies -887.812892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7722 1.1772 2.8114 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2652 -103.9953 -124.5564 0.7868 -5.2167 -1.5936

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