GENERAL INFO

Title: 000184020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 4
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: -886.845202254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1961 3.4835 -2.1131 5.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6653 -111.8851 -126.0178 2.8388 -4.6259 0.5038

JOB |

Energies

Energy Value Units
SCF Done: -886.845208940 Eh
Zero-point correction 0.385288 Eh
Thermal correction to Energy 0.406538 Eh
Thermal correction to Enthalpy 0.407482 Eh
Thermal correction to Gibbs Free Energy 0.334319 Eh
Sum of electronic and zero-point Energies -886.459921 Eh
Sum of electronic and thermal Energies -886.438671 Eh
Sum of electronic and thermal Enthalpies -886.437727 Eh
Sum of electronic and thermal Free Energies -886.510890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 2.3212 2.8515 5.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4192 -115.0931 -120.5398 1.4555 -7.9567 5.0485

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