GENERAL INFO

Title: 000089603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -853.438073348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0157 1.6013 -2.5968 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1028 -111.3547 -122.3419 17.1638 -16.3302 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -853.438046448 Eh
Zero-point correction 0.453446 Eh
Thermal correction to Energy 0.477096 Eh
Thermal correction to Enthalpy 0.478040 Eh
Thermal correction to Gibbs Free Energy 0.395575 Eh
Sum of electronic and zero-point Energies -852.984600 Eh
Sum of electronic and thermal Energies -852.960950 Eh
Sum of electronic and thermal Enthalpies -852.960006 Eh
Sum of electronic and thermal Free Energies -853.042472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0246 -1.2725 -2.7696 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7696 -111.7561 -122.3052 15.0954 18.4214 0.6376

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