GENERAL INFO

Title: 000127448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 8
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: -1148.26875223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 1.7774 1.5207 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7927 -122.4214 -139.5053 7.8322 -0.0543 4.5448

JOB |

Energies

Energy Value Units
SCF Done: -1148.26869356 Eh
Zero-point correction 0.374135 Eh
Thermal correction to Energy 0.398758 Eh
Thermal correction to Enthalpy 0.399702 Eh
Thermal correction to Gibbs Free Energy 0.316282 Eh
Sum of electronic and zero-point Energies -1147.894559 Eh
Sum of electronic and thermal Energies -1147.869935 Eh
Sum of electronic and thermal Enthalpies -1147.868991 Eh
Sum of electronic and thermal Free Energies -1147.952412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 -1.5852 -1.7184 2.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7036 -123.7867 -138.0987 -7.8778 -0.9793 6.4393

Report data Creative Commons License
This HTML file Creative Commons License