GENERAL INFO

Title: 000244460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O6
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: -958.734697564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7034 -2.2161 -0.0059 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1146 -106.3777 -116.7722 -4.2843 -0.0930 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -958.734648757 Eh
Zero-point correction 0.337788 Eh
Thermal correction to Energy 0.360072 Eh
Thermal correction to Enthalpy 0.361017 Eh
Thermal correction to Gibbs Free Energy 0.283032 Eh
Sum of electronic and zero-point Energies -958.396861 Eh
Sum of electronic and thermal Energies -958.374576 Eh
Sum of electronic and thermal Enthalpies -958.373632 Eh
Sum of electronic and thermal Free Energies -958.451616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5234 2.4880 -0.1322 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1848 -106.0188 -116.7203 -4.4603 0.0263 -0.7118

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