GENERAL INFO

Title: 000026817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -848.648254032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4706 1.5338 2.3951 6.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1867 -106.7098 -119.7418 1.2642 2.2051 3.8989

JOB |

Energies

Energy Value Units
SCF Done: -848.648240826 Eh
Zero-point correction 0.365510 Eh
Thermal correction to Energy 0.387110 Eh
Thermal correction to Enthalpy 0.388054 Eh
Thermal correction to Gibbs Free Energy 0.311954 Eh
Sum of electronic and zero-point Energies -848.282731 Eh
Sum of electronic and thermal Energies -848.261131 Eh
Sum of electronic and thermal Enthalpies -848.260187 Eh
Sum of electronic and thermal Free Energies -848.336287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4117 -2.7666 1.0368 6.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8586 -107.6796 -118.3512 1.5926 -0.3695 5.6177

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