GENERAL INFO

Title: 000111068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109017
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: -843.328550454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6953 1.4073 0.4640 1.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5726 -121.9646 -98.9609 5.8977 -2.4287 3.6740

JOB |

Energies

Energy Value Units
SCF Done: -843.328495474 Eh
Zero-point correction 0.300478 Eh
Thermal correction to Energy 0.318351 Eh
Thermal correction to Enthalpy 0.319295 Eh
Thermal correction to Gibbs Free Energy 0.253672 Eh
Sum of electronic and zero-point Energies -843.028017 Eh
Sum of electronic and thermal Energies -843.010144 Eh
Sum of electronic and thermal Enthalpies -843.009200 Eh
Sum of electronic and thermal Free Energies -843.074824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9410 1.0113 -0.8779 1.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3806 -116.3104 -99.0300 -15.4786 -0.3643 3.8897

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