GENERAL INFO

Title: 000115617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.085841535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7204 0.4658 1.0869 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0105 -93.3732 -95.2918 0.4551 1.1604 0.2822

JOB |

Energies

Energy Value Units
SCF Done: -732.085819214 Eh
Zero-point correction 0.304847 Eh
Thermal correction to Energy 0.322742 Eh
Thermal correction to Enthalpy 0.323686 Eh
Thermal correction to Gibbs Free Energy 0.257595 Eh
Sum of electronic and zero-point Energies -731.780972 Eh
Sum of electronic and thermal Energies -731.763078 Eh
Sum of electronic and thermal Enthalpies -731.762133 Eh
Sum of electronic and thermal Free Energies -731.828224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7591 -0.3005 1.0087 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8578 -93.3467 -95.2088 -0.6762 -0.5141 -0.3770

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