GENERAL INFO

Title: 000288208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.425227042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4410 0.0975 1.7824 1.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4248 -118.1600 -129.9695 0.5225 2.8237 -6.3812

JOB |

Energies

Energy Value Units
SCF Done: -854.425270377 Eh
Zero-point correction 0.467544 Eh
Thermal correction to Energy 0.489547 Eh
Thermal correction to Enthalpy 0.490492 Eh
Thermal correction to Gibbs Free Energy 0.413258 Eh
Sum of electronic and zero-point Energies -853.957726 Eh
Sum of electronic and thermal Energies -853.935723 Eh
Sum of electronic and thermal Enthalpies -853.934779 Eh
Sum of electronic and thermal Free Energies -854.012013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 -0.2456 -1.7647 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4754 -119.3105 -128.7716 -0.7947 -2.8343 -7.2688

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