GENERAL INFO

Title: 000165722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 4
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: -1005.91653207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2619 1.2618 -0.0874 1.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4923 -132.3438 -140.3487 0.9416 -12.6951 2.0327

JOB |

Energies

Energy Value Units
SCF Done: -1005.91655548 Eh
Zero-point correction 0.490793 Eh
Thermal correction to Energy 0.519463 Eh
Thermal correction to Enthalpy 0.520407 Eh
Thermal correction to Gibbs Free Energy 0.425533 Eh
Sum of electronic and zero-point Energies -1005.425762 Eh
Sum of electronic and thermal Energies -1005.397093 Eh
Sum of electronic and thermal Enthalpies -1005.396149 Eh
Sum of electronic and thermal Free Energies -1005.491023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 1.2896 0.0447 1.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2080 -132.3854 -142.6907 0.1762 -12.7614 -0.2537

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