GENERAL INFO

Title: 000031792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.195501380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -0.2801 -2.1098 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3422 -119.6691 -129.0313 0.5006 2.9604 -3.5888

JOB |

Energies

Energy Value Units
SCF Done: -853.195365711 Eh
Zero-point correction 0.439477 Eh
Thermal correction to Energy 0.462117 Eh
Thermal correction to Enthalpy 0.463062 Eh
Thermal correction to Gibbs Free Energy 0.385068 Eh
Sum of electronic and zero-point Energies -852.755889 Eh
Sum of electronic and thermal Energies -852.733248 Eh
Sum of electronic and thermal Enthalpies -852.732304 Eh
Sum of electronic and thermal Free Energies -852.810298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1849 0.0674 -2.1255 2.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2913 -119.0672 -129.9208 0.2108 -2.8440 2.7075

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