GENERAL INFO

Title: 000022692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -814.195905121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9671 -0.7937 0.8670 4.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9590 -115.8934 -112.1084 -6.4171 7.9148 -1.1884

JOB |

Energies

Energy Value Units
SCF Done: -814.195968795 Eh
Zero-point correction 0.426170 Eh
Thermal correction to Energy 0.450013 Eh
Thermal correction to Enthalpy 0.450957 Eh
Thermal correction to Gibbs Free Energy 0.368195 Eh
Sum of electronic and zero-point Energies -813.769799 Eh
Sum of electronic and thermal Energies -813.745956 Eh
Sum of electronic and thermal Enthalpies -813.745012 Eh
Sum of electronic and thermal Free Energies -813.827774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9630 0.9473 0.7190 4.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5069 -115.7780 -112.3263 -8.1907 -6.4881 1.6469

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