GENERAL INFO

Title: 000289580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.136552198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4736 5.2930 0.9019 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4521 -102.2385 -103.0663 -3.6232 3.8122 1.7584

JOB |

Energies

Energy Value Units
SCF Done: -843.136636667 Eh
Zero-point correction 0.286604 Eh
Thermal correction to Energy 0.304131 Eh
Thermal correction to Enthalpy 0.305075 Eh
Thermal correction to Gibbs Free Energy 0.240111 Eh
Sum of electronic and zero-point Energies -842.850033 Eh
Sum of electronic and thermal Energies -842.832506 Eh
Sum of electronic and thermal Enthalpies -842.831562 Eh
Sum of electronic and thermal Free Energies -842.896526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2156 5.4126 -0.4766 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8653 -102.9925 -103.2533 3.6373 4.2020 -1.5423

Report data Creative Commons License
This HTML file Creative Commons License