GENERAL INFO

Title: 000239290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O8
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: -1186.32054458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4480 1.3237 -0.2665 2.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4322 -116.2343 -149.2315 6.9420 -5.3774 8.7304

JOB |

Energies

Energy Value Units
SCF Done: -1186.32046215 Eh
Zero-point correction 0.377251 Eh
Thermal correction to Energy 0.404486 Eh
Thermal correction to Enthalpy 0.405430 Eh
Thermal correction to Gibbs Free Energy 0.318940 Eh
Sum of electronic and zero-point Energies -1185.943211 Eh
Sum of electronic and thermal Energies -1185.915976 Eh
Sum of electronic and thermal Enthalpies -1185.915032 Eh
Sum of electronic and thermal Free Energies -1186.001522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4169 1.3865 -0.2336 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9520 -113.2620 -153.2156 3.6494 -5.5865 0.5477

Report data Creative Commons License
This HTML file Creative Commons License