GENERAL INFO

Title: 000152222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 5
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: -963.297904770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3526 -1.8147 -0.7285 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4071 -105.2073 -126.8480 2.3290 0.7155 -10.8244

JOB |

Energies

Energy Value Units
SCF Done: -963.297839233 Eh
Zero-point correction 0.411703 Eh
Thermal correction to Energy 0.437081 Eh
Thermal correction to Enthalpy 0.438025 Eh
Thermal correction to Gibbs Free Energy 0.349877 Eh
Sum of electronic and zero-point Energies -962.886136 Eh
Sum of electronic and thermal Energies -962.860759 Eh
Sum of electronic and thermal Enthalpies -962.859815 Eh
Sum of electronic and thermal Free Energies -962.947962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1320 -1.9975 -0.6188 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6844 -107.1843 -125.8709 5.0647 -0.7406 -11.6799

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