GENERAL INFO

Title: 000102926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 7
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -800.730058740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5331 3.2079 1.2892 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2567 -90.8550 -83.8492 2.0186 4.7996 -5.8085

JOB |

Energies

Energy Value Units
SCF Done: -800.730145527 Eh
Zero-point correction 0.219434 Eh
Thermal correction to Energy 0.235648 Eh
Thermal correction to Enthalpy 0.236592 Eh
Thermal correction to Gibbs Free Energy 0.175378 Eh
Sum of electronic and zero-point Energies -800.510711 Eh
Sum of electronic and thermal Energies -800.494498 Eh
Sum of electronic and thermal Enthalpies -800.493554 Eh
Sum of electronic and thermal Free Energies -800.554768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8823 3.2668 0.2967 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0625 -92.2643 -80.2349 -1.9961 1.7173 0.7986

Report data Creative Commons License
This HTML file Creative Commons License