GENERAL INFO

Title: 000251237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O4
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: -886.936826860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 0.0175 0.2203 0.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6298 -110.3202 -130.5272 -5.7711 -8.7217 -0.3649

JOB |

Energies

Energy Value Units
SCF Done: -886.936763017 Eh
Zero-point correction 0.382951 Eh
Thermal correction to Energy 0.407099 Eh
Thermal correction to Enthalpy 0.408043 Eh
Thermal correction to Gibbs Free Energy 0.322965 Eh
Sum of electronic and zero-point Energies -886.553812 Eh
Sum of electronic and thermal Energies -886.529664 Eh
Sum of electronic and thermal Enthalpies -886.528720 Eh
Sum of electronic and thermal Free Energies -886.613798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 0.2464 -0.1134 0.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0554 -120.1572 -123.3501 7.3927 -4.8050 9.2058

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