GENERAL INFO

Title: 000162822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101185
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: -856.792345144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7310 3.0216 0.0839 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7567 -124.4528 -129.4024 22.1093 -1.6145 -2.2112

JOB |

Energies

Energy Value Units
SCF Done: -856.792321290 Eh
Zero-point correction 0.505130 Eh
Thermal correction to Energy 0.531812 Eh
Thermal correction to Enthalpy 0.532756 Eh
Thermal correction to Gibbs Free Energy 0.442597 Eh
Sum of electronic and zero-point Energies -856.287191 Eh
Sum of electronic and thermal Energies -856.260509 Eh
Sum of electronic and thermal Enthalpies -856.259565 Eh
Sum of electronic and thermal Free Energies -856.349724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 3.0009 -0.1626 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4968 -124.0043 -129.5238 -22.1475 -1.1257 1.8728

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