GENERAL INFO

Title: 000148691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 8
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: -1068.58554237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2851 0.1328 -0.1144 0.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6822 -117.3407 -108.0118 9.1569 9.1375 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1068.58551043 Eh
Zero-point correction 0.294397 Eh
Thermal correction to Energy 0.317341 Eh
Thermal correction to Enthalpy 0.318285 Eh
Thermal correction to Gibbs Free Energy 0.239266 Eh
Sum of electronic and zero-point Energies -1068.291114 Eh
Sum of electronic and thermal Energies -1068.268169 Eh
Sum of electronic and thermal Enthalpies -1068.267225 Eh
Sum of electronic and thermal Free Energies -1068.346245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -0.0845 -0.0809 0.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3840 -104.8439 -112.8219 10.0907 1.6347 1.1930

Report data Creative Commons License
This HTML file Creative Commons License