GENERAL INFO

Title: 000109214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 O 2
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: -856.810988895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 -0.3641 1.4515 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2590 -124.2185 -133.8620 -0.2517 -7.3173 1.1883

JOB |

Energies

Energy Value Units
SCF Done: -856.811009593 Eh
Zero-point correction 0.506441 Eh
Thermal correction to Energy 0.532719 Eh
Thermal correction to Enthalpy 0.533663 Eh
Thermal correction to Gibbs Free Energy 0.444017 Eh
Sum of electronic and zero-point Energies -856.304569 Eh
Sum of electronic and thermal Energies -856.278291 Eh
Sum of electronic and thermal Enthalpies -856.277347 Eh
Sum of electronic and thermal Free Energies -856.366992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.3373 -1.4569 1.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3132 -124.1950 -133.9111 0.4047 -7.4038 -0.9769

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