GENERAL INFO

Title: 000105436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1078.74647448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 -0.6607 -0.0879 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7675 -122.1484 -135.3608 0.3109 5.1321 0.2541

JOB |

Energies

Energy Value Units
SCF Done: -1078.74638247 Eh
Zero-point correction 0.459071 Eh
Thermal correction to Energy 0.488512 Eh
Thermal correction to Enthalpy 0.489456 Eh
Thermal correction to Gibbs Free Energy 0.395575 Eh
Sum of electronic and zero-point Energies -1078.287311 Eh
Sum of electronic and thermal Energies -1078.257871 Eh
Sum of electronic and thermal Enthalpies -1078.256926 Eh
Sum of electronic and thermal Free Energies -1078.350807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 -0.3913 -0.1495 0.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6743 -126.3849 -135.1452 1.3177 2.8794 -4.5316

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