GENERAL INFO

Title: 000195681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 9
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: -1143.65525245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1643 -0.0364 3.4446 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2488 -122.0309 -130.4964 -3.4721 -14.4499 2.1715

JOB |

Energies

Energy Value Units
SCF Done: -1143.65525365 Eh
Zero-point correction 0.307430 Eh
Thermal correction to Energy 0.326178 Eh
Thermal correction to Enthalpy 0.327122 Eh
Thermal correction to Gibbs Free Energy 0.261565 Eh
Sum of electronic and zero-point Energies -1143.347824 Eh
Sum of electronic and thermal Energies -1143.329076 Eh
Sum of electronic and thermal Enthalpies -1143.328132 Eh
Sum of electronic and thermal Free Energies -1143.393689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1644 -0.0366 3.4444 4.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0222 -122.0256 -130.9637 -3.7468 14.3458 -1.5797

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