GENERAL INFO

Title: 000193525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.626801701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 -1.4175 0.3578 1.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9643 -133.5305 -124.9126 11.3785 -3.4419 2.2193

JOB |

Energies

Energy Value Units
SCF Done: -855.626796885 Eh
Zero-point correction 0.487349 Eh
Thermal correction to Energy 0.511433 Eh
Thermal correction to Enthalpy 0.512378 Eh
Thermal correction to Gibbs Free Energy 0.428592 Eh
Sum of electronic and zero-point Energies -855.139448 Eh
Sum of electronic and thermal Energies -855.115363 Eh
Sum of electronic and thermal Enthalpies -855.114419 Eh
Sum of electronic and thermal Free Energies -855.198205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4447 -1.4064 0.4055 1.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8769 -133.4425 -125.1101 11.2384 -3.8279 2.5756

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