GENERAL INFO

Title: 000091134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59303
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: -849.790466364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1510 -0.1917 2.2494 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3544 -112.3138 -118.9310 13.1067 9.9906 1.2769

JOB |

Energies

Energy Value Units
SCF Done: -849.790423088 Eh
Zero-point correction 0.383491 Eh
Thermal correction to Energy 0.407441 Eh
Thermal correction to Enthalpy 0.408385 Eh
Thermal correction to Gibbs Free Energy 0.324456 Eh
Sum of electronic and zero-point Energies -849.406932 Eh
Sum of electronic and thermal Energies -849.382982 Eh
Sum of electronic and thermal Enthalpies -849.382038 Eh
Sum of electronic and thermal Free Energies -849.465967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -0.0856 2.2583 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7324 -112.1734 -118.9180 13.5130 9.0407 1.1161

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