GENERAL INFO

Title: 000074113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 7
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: -1112.41070722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8762 1.6358 1.6892 3.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0244 -119.8776 -144.0797 -1.1243 1.0763 -6.1574

JOB |

Energies

Energy Value Units
SCF Done: -1112.41055848 Eh
Zero-point correction 0.397270 Eh
Thermal correction to Energy 0.422063 Eh
Thermal correction to Enthalpy 0.423008 Eh
Thermal correction to Gibbs Free Energy 0.340359 Eh
Sum of electronic and zero-point Energies -1112.013288 Eh
Sum of electronic and thermal Energies -1111.988495 Eh
Sum of electronic and thermal Enthalpies -1111.987551 Eh
Sum of electronic and thermal Free Energies -1112.070200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7490 1.6243 -1.9004 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1795 -118.5216 -145.1658 0.2094 1.1612 2.3499

Report data Creative Commons License
This HTML file Creative Commons License