GENERAL INFO

Title: 000113558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1039.59037736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5941 -0.6621 -0.1373 2.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2519 -127.8425 -125.9144 -5.9054 -3.5316 5.7013

JOB |

Energies

Energy Value Units
SCF Done: -1039.59035009 Eh
Zero-point correction 0.440216 Eh
Thermal correction to Energy 0.465932 Eh
Thermal correction to Enthalpy 0.466876 Eh
Thermal correction to Gibbs Free Energy 0.381272 Eh
Sum of electronic and zero-point Energies -1039.150134 Eh
Sum of electronic and thermal Energies -1039.124418 Eh
Sum of electronic and thermal Enthalpies -1039.123474 Eh
Sum of electronic and thermal Free Energies -1039.209078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 0.6664 -0.1549 2.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5545 -128.7326 -125.0464 -5.8237 3.6120 -5.5892

Report data Creative Commons License
This HTML file Creative Commons License