GENERAL INFO

Title: 000139016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 3
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: -853.430400287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0943 0.6342 -0.5757 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9550 -109.8624 -125.2633 -0.9255 -5.2619 -1.8419

JOB |

Energies

Energy Value Units
SCF Done: -853.430361671 Eh
Zero-point correction 0.453946 Eh
Thermal correction to Energy 0.479328 Eh
Thermal correction to Enthalpy 0.480272 Eh
Thermal correction to Gibbs Free Energy 0.392109 Eh
Sum of electronic and zero-point Energies -852.976416 Eh
Sum of electronic and thermal Energies -852.951034 Eh
Sum of electronic and thermal Enthalpies -852.950090 Eh
Sum of electronic and thermal Free Energies -853.038252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 -0.6691 -0.5349 0.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9597 -109.6834 -125.4179 -0.5201 5.3846 0.8511

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