GENERAL INFO

Title: 000243790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147433
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: -919.512870221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2528 0.1220 -0.9343 0.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8112 -107.2137 -104.2602 5.6791 0.1586 3.9092

JOB |

Energies

Energy Value Units
SCF Done: -919.512835139 Eh
Zero-point correction 0.313766 Eh
Thermal correction to Energy 0.333421 Eh
Thermal correction to Enthalpy 0.334365 Eh
Thermal correction to Gibbs Free Energy 0.262868 Eh
Sum of electronic and zero-point Energies -919.199069 Eh
Sum of electronic and thermal Energies -919.179414 Eh
Sum of electronic and thermal Enthalpies -919.178470 Eh
Sum of electronic and thermal Free Energies -919.249967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2753 0.3066 0.8844 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4127 -103.7684 -108.1245 -4.6120 1.5965 3.8044

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