GENERAL INFO

Title: 000298261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O6
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: -764.832154325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5918 2.6481 -0.9362 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9728 -81.5549 -87.5290 8.0216 -6.4142 6.0524

JOB |

Energies

Energy Value Units
SCF Done: -764.832157718 Eh
Zero-point correction 0.245465 Eh
Thermal correction to Energy 0.261118 Eh
Thermal correction to Enthalpy 0.262062 Eh
Thermal correction to Gibbs Free Energy 0.201926 Eh
Sum of electronic and zero-point Energies -764.586693 Eh
Sum of electronic and thermal Energies -764.571039 Eh
Sum of electronic and thermal Enthalpies -764.570095 Eh
Sum of electronic and thermal Free Energies -764.630232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4613 4.2966 0.8895 6.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4242 -85.1367 -87.8250 -8.0820 -6.6001 -5.2778

Report data Creative Commons License
This HTML file Creative Commons License