GENERAL INFO

Title: 000125660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -929.527198925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 2.5369 0.1972 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2297 -133.8797 -129.8324 6.0388 1.5793 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -929.527102073 Eh
Zero-point correction 0.464510 Eh
Thermal correction to Energy 0.490845 Eh
Thermal correction to Enthalpy 0.491789 Eh
Thermal correction to Gibbs Free Energy 0.402521 Eh
Sum of electronic and zero-point Energies -929.062592 Eh
Sum of electronic and thermal Energies -929.036257 Eh
Sum of electronic and thermal Enthalpies -929.035313 Eh
Sum of electronic and thermal Free Energies -929.124581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5950 2.6925 0.3625 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4666 -134.7420 -130.1709 4.4178 2.5419 -2.9845

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