GENERAL INFO

Title: 000111066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88667
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: -800.720572762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5879 -1.1856 -1.4138 2.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3514 -89.3044 -82.3198 2.7409 -9.7887 -3.0825

JOB |

Energies

Energy Value Units
SCF Done: -800.720565947 Eh
Zero-point correction 0.218858 Eh
Thermal correction to Energy 0.235332 Eh
Thermal correction to Enthalpy 0.236276 Eh
Thermal correction to Gibbs Free Energy 0.174003 Eh
Sum of electronic and zero-point Energies -800.501708 Eh
Sum of electronic and thermal Energies -800.485234 Eh
Sum of electronic and thermal Enthalpies -800.484290 Eh
Sum of electronic and thermal Free Energies -800.546563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5969 1.1382 1.4425 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3681 -87.9483 -81.8895 -2.5175 7.6252 -4.1206

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