GENERAL INFO

Title: 000199344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118879
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: -886.970558861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 -0.6809 0.3504 0.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1510 -107.0901 -119.5940 -1.4199 0.3447 -1.4807

JOB |

Energies

Energy Value Units
SCF Done: -886.970590715 Eh
Zero-point correction 0.388848 Eh
Thermal correction to Energy 0.410885 Eh
Thermal correction to Enthalpy 0.411829 Eh
Thermal correction to Gibbs Free Energy 0.333425 Eh
Sum of electronic and zero-point Energies -886.581743 Eh
Sum of electronic and thermal Energies -886.559706 Eh
Sum of electronic and thermal Enthalpies -886.558762 Eh
Sum of electronic and thermal Free Energies -886.637165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5818 -0.3464 -0.3766 0.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2232 -106.2394 -119.1958 -1.5445 -2.4032 -0.6057

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