GENERAL INFO

Title: 000226298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.445544008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3140 0.1739 -2.3462 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0331 -67.5094 -68.2009 1.0330 3.6138 -2.1578

JOB |

Energies

Energy Value Units
SCF Done: -539.445564526 Eh
Zero-point correction 0.229236 Eh
Thermal correction to Energy 0.242864 Eh
Thermal correction to Enthalpy 0.243808 Eh
Thermal correction to Gibbs Free Energy 0.190464 Eh
Sum of electronic and zero-point Energies -539.216329 Eh
Sum of electronic and thermal Energies -539.202701 Eh
Sum of electronic and thermal Enthalpies -539.201757 Eh
Sum of electronic and thermal Free Energies -539.255100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7655 -1.2299 1.8799 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8471 -66.4445 -71.0828 1.0882 -3.2439 0.2596

Report data Creative Commons License
This HTML file Creative Commons License