GENERAL INFO

Title: 000023585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -886.687127620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4308 -0.7223 1.4370 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4074 -106.9358 -122.5797 0.9810 -5.5514 2.2284

JOB |

Energies

Energy Value Units
SCF Done: -886.687147434 Eh
Zero-point correction 0.369651 Eh
Thermal correction to Energy 0.392740 Eh
Thermal correction to Enthalpy 0.393684 Eh
Thermal correction to Gibbs Free Energy 0.314519 Eh
Sum of electronic and zero-point Energies -886.317496 Eh
Sum of electronic and thermal Energies -886.294408 Eh
Sum of electronic and thermal Enthalpies -886.293464 Eh
Sum of electronic and thermal Free Energies -886.372628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 0.5604 1.4314 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7694 -106.7288 -122.6691 0.1978 5.9641 -1.3514

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