GENERAL INFO

Title: 000235472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137306
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: -919.453942351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1582 -0.5823 0.1383 2.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7433 -120.2189 -105.6124 2.1739 5.0076 1.3246

JOB |

Energies

Energy Value Units
SCF Done: -919.453970667 Eh
Zero-point correction 0.312152 Eh
Thermal correction to Energy 0.330531 Eh
Thermal correction to Enthalpy 0.331475 Eh
Thermal correction to Gibbs Free Energy 0.267650 Eh
Sum of electronic and zero-point Energies -919.141819 Eh
Sum of electronic and thermal Energies -919.123440 Eh
Sum of electronic and thermal Enthalpies -919.122496 Eh
Sum of electronic and thermal Free Energies -919.186321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1223 -0.6990 -0.1595 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3856 -120.0642 -106.0626 -1.0931 4.7859 -2.2124

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