GENERAL INFO

Title: 000028809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22804
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: -810.612929277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0811 1.6947 2.1260 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8963 -107.5003 -111.9317 -3.3276 8.0501 -2.1138

JOB |

Energies

Energy Value Units
SCF Done: -810.612825173 Eh
Zero-point correction 0.359574 Eh
Thermal correction to Energy 0.379071 Eh
Thermal correction to Enthalpy 0.380015 Eh
Thermal correction to Gibbs Free Energy 0.309678 Eh
Sum of electronic and zero-point Energies -810.253251 Eh
Sum of electronic and thermal Energies -810.233755 Eh
Sum of electronic and thermal Enthalpies -810.232810 Eh
Sum of electronic and thermal Free Energies -810.303147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0958 -1.3383 -2.3540 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3993 -107.0022 -112.5776 4.5392 -7.1686 -1.5584

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