GENERAL INFO

Title: 000228699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.667841851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3119 -1.8478 1.6237 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4884 -105.1110 -119.7117 4.7502 -8.5814 3.0606

JOB |

Energies

Energy Value Units
SCF Done: -848.667838606 Eh
Zero-point correction 0.364993 Eh
Thermal correction to Energy 0.386746 Eh
Thermal correction to Enthalpy 0.387690 Eh
Thermal correction to Gibbs Free Energy 0.310836 Eh
Sum of electronic and zero-point Energies -848.302846 Eh
Sum of electronic and thermal Energies -848.281093 Eh
Sum of electronic and thermal Enthalpies -848.280149 Eh
Sum of electronic and thermal Free Energies -848.357002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2894 -0.6049 -2.3966 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7476 -107.4067 -115.9880 0.5322 -9.7693 5.2516

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