GENERAL INFO

Title: 000278211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O3
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: -810.603407748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5332 1.2199 -0.3068 1.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4870 -115.8226 -108.2916 4.9501 -2.7315 -3.9519

JOB |

Energies

Energy Value Units
SCF Done: -810.603442560 Eh
Zero-point correction 0.362409 Eh
Thermal correction to Energy 0.381869 Eh
Thermal correction to Enthalpy 0.382814 Eh
Thermal correction to Gibbs Free Energy 0.314438 Eh
Sum of electronic and zero-point Energies -810.241034 Eh
Sum of electronic and thermal Energies -810.221573 Eh
Sum of electronic and thermal Enthalpies -810.220629 Eh
Sum of electronic and thermal Free Energies -810.289005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 1.2045 0.3928 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2233 -116.4932 -107.9653 -4.5666 -2.8951 3.2621

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