GENERAL INFO

Title: 000156510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -810.572105661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4908 -1.6476 -1.4200 5.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3608 -120.6131 -109.1354 8.8884 -4.4716 -6.1716

JOB |

Energies

Energy Value Units
SCF Done: -810.571975859 Eh
Zero-point correction 0.360881 Eh
Thermal correction to Energy 0.380183 Eh
Thermal correction to Enthalpy 0.381127 Eh
Thermal correction to Gibbs Free Energy 0.315532 Eh
Sum of electronic and zero-point Energies -810.211095 Eh
Sum of electronic and thermal Energies -810.191793 Eh
Sum of electronic and thermal Enthalpies -810.190848 Eh
Sum of electronic and thermal Free Energies -810.256444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5873 -1.2083 -1.4856 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8490 -121.7569 -109.3894 6.8386 -4.5830 -6.0819

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