GENERAL INFO

Title: 000229713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135436
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: -809.414224273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3609 1.0916 -3.5293 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0255 -110.5632 -107.2445 6.1311 -6.3629 -0.8402

JOB |

Energies

Energy Value Units
SCF Done: -809.414173306 Eh
Zero-point correction 0.337705 Eh
Thermal correction to Energy 0.357664 Eh
Thermal correction to Enthalpy 0.358608 Eh
Thermal correction to Gibbs Free Energy 0.287755 Eh
Sum of electronic and zero-point Energies -809.076468 Eh
Sum of electronic and thermal Energies -809.056509 Eh
Sum of electronic and thermal Enthalpies -809.055565 Eh
Sum of electronic and thermal Free Energies -809.126418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5394 -3.1917 1.7151 3.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3433 -107.5348 -111.8656 5.4000 -5.7823 -0.3532

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