GENERAL INFO

Title: 000184224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -812.977482605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8397 -0.8858 -0.8119 2.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8650 -100.6251 -117.4446 -3.0853 -1.6350 0.5938

JOB |

Energies

Energy Value Units
SCF Done: -812.977395575 Eh
Zero-point correction 0.407481 Eh
Thermal correction to Energy 0.426894 Eh
Thermal correction to Enthalpy 0.427838 Eh
Thermal correction to Gibbs Free Energy 0.364045 Eh
Sum of electronic and zero-point Energies -812.569915 Eh
Sum of electronic and thermal Energies -812.550502 Eh
Sum of electronic and thermal Enthalpies -812.549558 Eh
Sum of electronic and thermal Free Energies -812.613351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8633 0.6725 0.9513 2.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7725 -101.2983 -117.0161 3.3095 2.4311 1.8918

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