GENERAL INFO

Title: 000006050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1037.27028978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3404 0.3211 2.6679 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8810 -119.8296 -127.7422 -4.3043 0.0654 -4.7859

JOB |

Energies

Energy Value Units
SCF Done: -1037.27028715 Eh
Zero-point correction 0.393350 Eh
Thermal correction to Energy 0.419214 Eh
Thermal correction to Enthalpy 0.420159 Eh
Thermal correction to Gibbs Free Energy 0.330775 Eh
Sum of electronic and zero-point Energies -1036.876937 Eh
Sum of electronic and thermal Energies -1036.851073 Eh
Sum of electronic and thermal Enthalpies -1036.850129 Eh
Sum of electronic and thermal Free Energies -1036.939513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3767 -0.1175 2.6660 3.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3249 -119.6026 -129.5808 -3.2005 -0.6279 -2.0228

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