GENERAL INFO

Title: 000103882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83423
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: -856.817712358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 0.5767 1.3546 1.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8088 -122.8007 -133.6760 -2.9800 -9.9759 0.2413

JOB |

Energies

Energy Value Units
SCF Done: -856.817708979 Eh
Zero-point correction 0.505822 Eh
Thermal correction to Energy 0.531805 Eh
Thermal correction to Enthalpy 0.532750 Eh
Thermal correction to Gibbs Free Energy 0.444553 Eh
Sum of electronic and zero-point Energies -856.311887 Eh
Sum of electronic and thermal Energies -856.285904 Eh
Sum of electronic and thermal Enthalpies -856.284959 Eh
Sum of electronic and thermal Free Energies -856.373156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 -0.4785 -1.3932 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8055 -122.9009 -133.6758 2.3275 10.3128 0.9847

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