GENERAL INFO

Title: 000228776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.413681859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3247 1.1793 -0.0313 1.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5754 -116.5858 -110.4406 2.8492 -0.2737 -0.1014

JOB |

Energies

Energy Value Units
SCF Done: -809.413697225 Eh
Zero-point correction 0.338752 Eh
Thermal correction to Energy 0.358853 Eh
Thermal correction to Enthalpy 0.359797 Eh
Thermal correction to Gibbs Free Energy 0.287039 Eh
Sum of electronic and zero-point Energies -809.074945 Eh
Sum of electronic and thermal Energies -809.054844 Eh
Sum of electronic and thermal Enthalpies -809.053900 Eh
Sum of electronic and thermal Free Energies -809.126658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3247 -1.1796 0.0228 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0142 -116.6334 -110.4353 2.6351 0.8423 0.2257

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