GENERAL INFO

Title: 000068764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -930.758176855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3885 1.6613 -0.2582 1.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1576 -122.8587 -141.1060 -1.6293 10.3155 4.9317

JOB |

Energies

Energy Value Units
SCF Done: -930.758168265 Eh
Zero-point correction 0.489446 Eh
Thermal correction to Energy 0.515506 Eh
Thermal correction to Enthalpy 0.516451 Eh
Thermal correction to Gibbs Free Energy 0.427140 Eh
Sum of electronic and zero-point Energies -930.268722 Eh
Sum of electronic and thermal Energies -930.242662 Eh
Sum of electronic and thermal Enthalpies -930.241718 Eh
Sum of electronic and thermal Free Energies -930.331028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 -1.6596 0.2711 1.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0745 -122.6200 -141.2532 1.5970 -10.3119 4.7754

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