GENERAL INFO

Title: 000092007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -880.399990396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6099 4.9872 -1.7719 5.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6865 -96.3801 -90.2398 -7.1953 -8.8049 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -880.399947274 Eh
Zero-point correction 0.298947 Eh
Thermal correction to Energy 0.318325 Eh
Thermal correction to Enthalpy 0.319269 Eh
Thermal correction to Gibbs Free Energy 0.248794 Eh
Sum of electronic and zero-point Energies -880.101001 Eh
Sum of electronic and thermal Energies -880.081623 Eh
Sum of electronic and thermal Enthalpies -880.080679 Eh
Sum of electronic and thermal Free Energies -880.151153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4980 3.3771 4.1178 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6929 -94.9473 -91.9100 10.6970 -3.8112 -2.7859

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