GENERAL INFO

Title: 000226954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.281884509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 -1.6001 0.2308 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9112 -104.7399 -105.2586 3.3784 0.3975 0.3741

JOB |

Energies

Energy Value Units
SCF Done: -734.281872500 Eh
Zero-point correction 0.334382 Eh
Thermal correction to Energy 0.353483 Eh
Thermal correction to Enthalpy 0.354428 Eh
Thermal correction to Gibbs Free Energy 0.282496 Eh
Sum of electronic and zero-point Energies -733.947490 Eh
Sum of electronic and thermal Energies -733.928389 Eh
Sum of electronic and thermal Enthalpies -733.927445 Eh
Sum of electronic and thermal Free Energies -733.999377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 1.5882 -0.0024 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6283 -104.2393 -105.1972 4.5906 -0.1544 0.0489

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