GENERAL INFO

Title: 000147918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.277624626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1367 1.0492 -2.1461 3.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5711 -95.1624 -98.6230 -15.4933 0.5117 2.9954

JOB |

Energies

Energy Value Units
SCF Done: -733.277579664 Eh
Zero-point correction 0.325143 Eh
Thermal correction to Energy 0.343687 Eh
Thermal correction to Enthalpy 0.344632 Eh
Thermal correction to Gibbs Free Energy 0.278749 Eh
Sum of electronic and zero-point Energies -732.952437 Eh
Sum of electronic and thermal Energies -732.933892 Eh
Sum of electronic and thermal Enthalpies -732.932948 Eh
Sum of electronic and thermal Free Energies -732.998831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 -1.5530 1.9278 3.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4326 -97.2967 -97.6277 15.6451 2.2655 3.5708

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