GENERAL INFO

Title: 000006970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3208
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: -886.732395288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6420 -0.8147 2.1753 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5400 -121.1221 -123.0819 8.8867 -0.4527 0.6027

JOB |

Energies

Energy Value Units
SCF Done: -886.732344386 Eh
Zero-point correction 0.373549 Eh
Thermal correction to Energy 0.394132 Eh
Thermal correction to Enthalpy 0.395076 Eh
Thermal correction to Gibbs Free Energy 0.320951 Eh
Sum of electronic and zero-point Energies -886.358795 Eh
Sum of electronic and thermal Energies -886.338212 Eh
Sum of electronic and thermal Enthalpies -886.337268 Eh
Sum of electronic and thermal Free Energies -886.411393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6423 -0.1078 2.3195 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5956 -123.6049 -123.1493 0.3974 2.8176 -0.8108

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