GENERAL INFO

Title: 000094666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 1
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: -700.708431147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 1.7864 -1.4261 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4193 -99.9909 -103.6223 9.0782 -12.7459 -0.6043

JOB |

Energies

Energy Value Units
SCF Done: -700.708425550 Eh
Zero-point correction 0.398691 Eh
Thermal correction to Energy 0.420666 Eh
Thermal correction to Enthalpy 0.421610 Eh
Thermal correction to Gibbs Free Energy 0.342245 Eh
Sum of electronic and zero-point Energies -700.309734 Eh
Sum of electronic and thermal Energies -700.287760 Eh
Sum of electronic and thermal Enthalpies -700.286816 Eh
Sum of electronic and thermal Free Energies -700.366180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0627 -1.7702 1.4322 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2932 -99.8290 -103.7860 -8.6652 12.8841 -0.6657

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