GENERAL INFO

Title: 000221704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.045827749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4028 0.0390 -1.2419 2.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8439 -96.6017 -106.2784 0.1532 3.5140 -0.9981

JOB |

Energies

Energy Value Units
SCF Done: -733.045812428 Eh
Zero-point correction 0.312034 Eh
Thermal correction to Energy 0.329120 Eh
Thermal correction to Enthalpy 0.330064 Eh
Thermal correction to Gibbs Free Energy 0.266646 Eh
Sum of electronic and zero-point Energies -732.733779 Eh
Sum of electronic and thermal Energies -732.716692 Eh
Sum of electronic and thermal Enthalpies -732.715748 Eh
Sum of electronic and thermal Free Energies -732.779166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4342 -0.6294 0.9969 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8317 -97.5094 -105.5163 1.5129 -2.0341 3.0891

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