GENERAL INFO

Title: 000274379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.744106334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 1.8712 0.6001 1.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5780 -82.3332 -88.0409 2.3997 -14.5082 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -728.744085904 Eh
Zero-point correction 0.252513 Eh
Thermal correction to Energy 0.269067 Eh
Thermal correction to Enthalpy 0.270012 Eh
Thermal correction to Gibbs Free Energy 0.206852 Eh
Sum of electronic and zero-point Energies -728.491573 Eh
Sum of electronic and thermal Energies -728.475019 Eh
Sum of electronic and thermal Enthalpies -728.474074 Eh
Sum of electronic and thermal Free Energies -728.537234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -1.7986 -0.7945 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6242 -82.9533 -89.6525 -4.0545 13.9626 1.0076

Report data Creative Commons License
This HTML file Creative Commons License