GENERAL INFO

Title: 000076599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -800.728486797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6498 2.1831 1.8919 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1816 -83.8065 -82.6711 7.0973 3.2358 8.5761

JOB |

Energies

Energy Value Units
SCF Done: -800.728467993 Eh
Zero-point correction 0.220158 Eh
Thermal correction to Energy 0.235718 Eh
Thermal correction to Enthalpy 0.236662 Eh
Thermal correction to Gibbs Free Energy 0.177440 Eh
Sum of electronic and zero-point Energies -800.508310 Eh
Sum of electronic and thermal Energies -800.492750 Eh
Sum of electronic and thermal Enthalpies -800.491806 Eh
Sum of electronic and thermal Free Energies -800.551028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1610 1.4181 2.7760 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9395 -89.2418 -79.9116 6.5583 9.8908 5.2106

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