GENERAL INFO

Title: 000266683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.921814738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -1.6920 0.4976 1.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2993 -81.9485 -92.9758 -3.6994 -3.8231 -1.0869

JOB |

Energies

Energy Value Units
SCF Done: -691.921812818 Eh
Zero-point correction 0.269108 Eh
Thermal correction to Energy 0.286143 Eh
Thermal correction to Enthalpy 0.287087 Eh
Thermal correction to Gibbs Free Energy 0.220328 Eh
Sum of electronic and zero-point Energies -691.652704 Eh
Sum of electronic and thermal Energies -691.635670 Eh
Sum of electronic and thermal Enthalpies -691.634726 Eh
Sum of electronic and thermal Free Energies -691.701485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5471 -1.6958 -0.5061 1.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2694 -82.1013 -92.9903 3.7965 -3.7333 1.1575

Report data Creative Commons License
This HTML file Creative Commons License