GENERAL INFO

Title: 000270627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O6
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: -919.484885428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 2.0385 -0.6124 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7762 -103.0629 -105.1988 -0.1431 -0.8073 5.7197

JOB |

Energies

Energy Value Units
SCF Done: -919.484881603 Eh
Zero-point correction 0.311407 Eh
Thermal correction to Energy 0.330921 Eh
Thermal correction to Enthalpy 0.331866 Eh
Thermal correction to Gibbs Free Energy 0.260622 Eh
Sum of electronic and zero-point Energies -919.173474 Eh
Sum of electronic and thermal Energies -919.153960 Eh
Sum of electronic and thermal Enthalpies -919.153016 Eh
Sum of electronic and thermal Free Energies -919.224260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 -1.8613 1.0194 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9720 -101.1250 -107.8040 1.4968 -0.0101 5.3104

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