GENERAL INFO

Title: 000195887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 7
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: -918.481757122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1221 -2.4347 0.8758 2.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5102 -112.6134 -97.9531 -6.4738 -1.3727 -2.6730

JOB |

Energies

Energy Value Units
SCF Done: -918.481764670 Eh
Zero-point correction 0.304143 Eh
Thermal correction to Energy 0.323930 Eh
Thermal correction to Enthalpy 0.324875 Eh
Thermal correction to Gibbs Free Energy 0.255463 Eh
Sum of electronic and zero-point Energies -918.177621 Eh
Sum of electronic and thermal Energies -918.157834 Eh
Sum of electronic and thermal Enthalpies -918.156890 Eh
Sum of electronic and thermal Free Energies -918.226302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -2.6248 0.0192 2.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8478 -109.5993 -101.5040 5.2535 -3.4425 7.0740

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