GENERAL INFO

Title: 000111248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -913.924502258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9284 4.4974 -1.9082 7.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0969 -97.4420 -98.1621 5.2077 8.0697 -4.3709

JOB |

Energies

Energy Value Units
SCF Done: -913.924486010 Eh
Zero-point correction 0.229350 Eh
Thermal correction to Energy 0.247147 Eh
Thermal correction to Enthalpy 0.248092 Eh
Thermal correction to Gibbs Free Energy 0.183017 Eh
Sum of electronic and zero-point Energies -913.695136 Eh
Sum of electronic and thermal Energies -913.677339 Eh
Sum of electronic and thermal Enthalpies -913.676394 Eh
Sum of electronic and thermal Free Energies -913.741469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9716 4.6780 -1.2169 7.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1282 -96.5040 -99.9633 3.0718 8.5227 -4.2298

Report data Creative Commons License
This HTML file Creative Commons License