GENERAL INFO

Title: 000292827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O2
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: -855.593222913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1058 -0.1049 -1.7663 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6314 -121.5495 -131.4737 2.8098 -2.5598 -1.6375

JOB |

Energies

Energy Value Units
SCF Done: -855.593223194 Eh
Zero-point correction 0.483041 Eh
Thermal correction to Energy 0.509164 Eh
Thermal correction to Enthalpy 0.510108 Eh
Thermal correction to Gibbs Free Energy 0.420782 Eh
Sum of electronic and zero-point Energies -855.110182 Eh
Sum of electronic and thermal Energies -855.084059 Eh
Sum of electronic and thermal Enthalpies -855.083115 Eh
Sum of electronic and thermal Free Energies -855.172441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1044 0.0585 -1.7686 1.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6479 -121.4748 -131.5787 2.8859 2.3524 1.3892

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