GENERAL INFO

Title: 000168080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -849.790529667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5646 -0.1578 -2.3838 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1194 -112.9895 -120.2807 -13.2182 15.8699 0.9212

JOB |

Energies

Energy Value Units
SCF Done: -849.790467606 Eh
Zero-point correction 0.383704 Eh
Thermal correction to Energy 0.407579 Eh
Thermal correction to Enthalpy 0.408524 Eh
Thermal correction to Gibbs Free Energy 0.325463 Eh
Sum of electronic and zero-point Energies -849.406764 Eh
Sum of electronic and thermal Energies -849.382888 Eh
Sum of electronic and thermal Enthalpies -849.381944 Eh
Sum of electronic and thermal Free Energies -849.465004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 -0.3615 -2.3639 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0283 -113.0794 -120.5976 -11.9937 16.8260 0.4222

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