GENERAL INFO

Title: 000085907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 6
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: -1075.32219818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 4.2037 -0.1086 4.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4024 -136.5311 -135.8268 0.1578 2.1387 0.0787

JOB |

Energies

Energy Value Units
SCF Done: -1075.32220744 Eh
Zero-point correction 0.405419 Eh
Thermal correction to Energy 0.428292 Eh
Thermal correction to Enthalpy 0.429236 Eh
Thermal correction to Gibbs Free Energy 0.350569 Eh
Sum of electronic and zero-point Energies -1074.916789 Eh
Sum of electronic and thermal Energies -1074.893915 Eh
Sum of electronic and thermal Enthalpies -1074.892971 Eh
Sum of electronic and thermal Free Energies -1074.971639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 4.2051 0.0053 4.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3324 -135.6302 -135.8930 0.0434 1.5677 -0.0859

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