GENERAL INFO

Title: 000228334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142437
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: -855.620942644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 -1.2186 0.7197 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0794 -131.0200 -123.5235 7.3982 -3.6799 6.4348

JOB |

Energies

Energy Value Units
SCF Done: -855.620870783 Eh
Zero-point correction 0.484627 Eh
Thermal correction to Energy 0.508802 Eh
Thermal correction to Enthalpy 0.509746 Eh
Thermal correction to Gibbs Free Energy 0.428696 Eh
Sum of electronic and zero-point Energies -855.136243 Eh
Sum of electronic and thermal Energies -855.112069 Eh
Sum of electronic and thermal Enthalpies -855.111125 Eh
Sum of electronic and thermal Free Energies -855.192175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5564 -1.0496 -0.8103 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1409 -129.0979 -124.5731 -6.9191 -4.8346 -6.6641

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