GENERAL INFO

Title: 000297984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O5
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: -958.475832472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 1.5602 -0.2674 1.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3480 -123.6270 -117.3935 -1.6193 -3.4590 -6.2513

JOB |

Energies

Energy Value Units
SCF Done: -958.475741821 Eh
Zero-point correction 0.326614 Eh
Thermal correction to Energy 0.345736 Eh
Thermal correction to Enthalpy 0.346680 Eh
Thermal correction to Gibbs Free Energy 0.278374 Eh
Sum of electronic and zero-point Energies -958.149128 Eh
Sum of electronic and thermal Energies -958.130006 Eh
Sum of electronic and thermal Enthalpies -958.129061 Eh
Sum of electronic and thermal Free Energies -958.197367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2051 -1.5488 0.2578 1.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1750 -122.9579 -117.3049 3.6965 4.3109 -5.8443

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