GENERAL INFO

Title: 000249837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O8
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: -1225.61121977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0756 -0.9300 -2.0623 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2986 -147.6513 -140.6371 -8.8408 1.5648 0.7733

JOB |

Energies

Energy Value Units
SCF Done: -1225.61118816 Eh
Zero-point correction 0.406436 Eh
Thermal correction to Energy 0.434599 Eh
Thermal correction to Enthalpy 0.435544 Eh
Thermal correction to Gibbs Free Energy 0.344233 Eh
Sum of electronic and zero-point Energies -1225.204752 Eh
Sum of electronic and thermal Energies -1225.176589 Eh
Sum of electronic and thermal Enthalpies -1225.175645 Eh
Sum of electronic and thermal Free Energies -1225.266955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6482 -0.2999 -1.5240 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1374 -134.8174 -141.8586 -16.0422 2.6700 2.8081

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