GENERAL INFO

Title: 000126830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108467
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: -733.294224457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4710 3.9585 -3.5066 5.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3404 -101.5227 -103.4589 -14.1475 10.4706 -3.3910

JOB |

Energies

Energy Value Units
SCF Done: -733.294291003 Eh
Zero-point correction 0.326751 Eh
Thermal correction to Energy 0.345382 Eh
Thermal correction to Enthalpy 0.346326 Eh
Thermal correction to Gibbs Free Energy 0.277494 Eh
Sum of electronic and zero-point Energies -732.967540 Eh
Sum of electronic and thermal Energies -732.948909 Eh
Sum of electronic and thermal Enthalpies -732.947965 Eh
Sum of electronic and thermal Free Energies -733.016797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6727 -4.1724 -3.1499 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0207 -98.9834 -104.0505 -15.0619 -9.4960 3.8569

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