GENERAL INFO

Title: 000191622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.379250678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2793 -0.3474 -1.2037 1.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5925 -119.7753 -131.5757 -0.3216 2.7188 2.8565

JOB |

Energies

Energy Value Units
SCF Done: -854.379138074 Eh
Zero-point correction 0.459848 Eh
Thermal correction to Energy 0.485160 Eh
Thermal correction to Enthalpy 0.486104 Eh
Thermal correction to Gibbs Free Energy 0.399584 Eh
Sum of electronic and zero-point Energies -853.919290 Eh
Sum of electronic and thermal Energies -853.893978 Eh
Sum of electronic and thermal Enthalpies -853.893034 Eh
Sum of electronic and thermal Free Energies -853.979554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2464 0.3339 -1.2145 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4744 -119.9768 -131.3436 -0.4053 -2.6191 -3.5361

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