GENERAL INFO

Title: 000251170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O3
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: -853.441500886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4104 3.5590 -0.1587 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7486 -126.2612 -117.4439 2.0823 0.6954 0.3447

JOB |

Energies

Energy Value Units
SCF Done: -853.441503729 Eh
Zero-point correction 0.454315 Eh
Thermal correction to Energy 0.478945 Eh
Thermal correction to Enthalpy 0.479890 Eh
Thermal correction to Gibbs Free Energy 0.394462 Eh
Sum of electronic and zero-point Energies -852.987188 Eh
Sum of electronic and thermal Energies -852.962558 Eh
Sum of electronic and thermal Enthalpies -852.961614 Eh
Sum of electronic and thermal Free Energies -853.047041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4051 -3.5647 0.0017 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0918 -126.3739 -117.4283 1.5915 -0.7495 0.0690

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