GENERAL INFO

Title: 000278970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175728
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: -886.936021166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2093 -2.1189 1.4816 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6705 -111.0653 -118.9747 -3.6152 -2.3994 0.8564

JOB |

Energies

Energy Value Units
SCF Done: -886.936012677 Eh
Zero-point correction 0.382684 Eh
Thermal correction to Energy 0.406798 Eh
Thermal correction to Enthalpy 0.407742 Eh
Thermal correction to Gibbs Free Energy 0.327513 Eh
Sum of electronic and zero-point Energies -886.553329 Eh
Sum of electronic and thermal Energies -886.529215 Eh
Sum of electronic and thermal Enthalpies -886.528270 Eh
Sum of electronic and thermal Free Energies -886.608500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 2.0393 1.5834 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9796 -111.6985 -119.3940 -3.2250 1.2650 -0.3705

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