GENERAL INFO

Title: 000225597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O6
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: -1115.76543537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3972 1.2323 2.5292 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6259 -137.0958 -139.3814 -15.8412 10.3587 1.5392

JOB |

Energies

Energy Value Units
SCF Done: -1115.76538638 Eh
Zero-point correction 0.448674 Eh
Thermal correction to Energy 0.477477 Eh
Thermal correction to Enthalpy 0.478421 Eh
Thermal correction to Gibbs Free Energy 0.385470 Eh
Sum of electronic and zero-point Energies -1115.316712 Eh
Sum of electronic and thermal Energies -1115.287909 Eh
Sum of electronic and thermal Enthalpies -1115.286965 Eh
Sum of electronic and thermal Free Energies -1115.379917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4313 1.5882 2.3166 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8005 -132.1453 -136.2221 -13.6887 11.6379 -1.9155

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