GENERAL INFO

Title: 000245418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O3
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: -849.832453675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 0.0380 -1.4286 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5385 -109.7543 -117.0003 0.1573 -2.4071 -0.2954

JOB |

Energies

Energy Value Units
SCF Done: -849.832443408 Eh
Zero-point correction 0.387314 Eh
Thermal correction to Energy 0.409914 Eh
Thermal correction to Enthalpy 0.410858 Eh
Thermal correction to Gibbs Free Energy 0.331511 Eh
Sum of electronic and zero-point Energies -849.445130 Eh
Sum of electronic and thermal Energies -849.422529 Eh
Sum of electronic and thermal Enthalpies -849.421585 Eh
Sum of electronic and thermal Free Energies -849.500932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 0.0173 1.4295 1.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1108 -106.0259 -117.1661 -1.5836 -0.2585 1.7279

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