GENERAL INFO

Title: 000144655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 6
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: -843.274860035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9079 -86.4553 -90.6034 -0.0053 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -843.274860035 Eh
Zero-point correction 0.302239 Eh
Thermal correction to Energy 0.318875 Eh
Thermal correction to Enthalpy 0.319819 Eh
Thermal correction to Gibbs Free Energy 0.257673 Eh
Sum of electronic and zero-point Energies -842.972621 Eh
Sum of electronic and thermal Energies -842.955985 Eh
Sum of electronic and thermal Enthalpies -842.955041 Eh
Sum of electronic and thermal Free Energies -843.017187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9079 -86.4553 -90.6034 -0.0048 0.0001 0.0000

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