GENERAL INFO

Title: 000230881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O6
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: -725.594772549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4259 -0.0557 -2.0406 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3311 -80.0256 -76.5896 -0.1649 -4.0836 -0.3920

JOB |

Energies

Energy Value Units
SCF Done: -725.594802978 Eh
Zero-point correction 0.218558 Eh
Thermal correction to Energy 0.232419 Eh
Thermal correction to Enthalpy 0.233364 Eh
Thermal correction to Gibbs Free Energy 0.179074 Eh
Sum of electronic and zero-point Energies -725.376245 Eh
Sum of electronic and thermal Energies -725.362384 Eh
Sum of electronic and thermal Enthalpies -725.361439 Eh
Sum of electronic and thermal Free Energies -725.415728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 -0.1387 -1.9825 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8340 -80.0087 -76.7325 -0.3887 -4.2648 -0.1643

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