GENERAL INFO

Title: 000271469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172028
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: -958.721960687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1603 0.0197 0.9039 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5344 -96.8106 -118.1474 -2.0177 -4.2353 1.6688

JOB |

Energies

Energy Value Units
SCF Done: -958.721952118 Eh
Zero-point correction 0.338812 Eh
Thermal correction to Energy 0.360267 Eh
Thermal correction to Enthalpy 0.361211 Eh
Thermal correction to Gibbs Free Energy 0.285310 Eh
Sum of electronic and zero-point Energies -958.383140 Eh
Sum of electronic and thermal Energies -958.361685 Eh
Sum of electronic and thermal Enthalpies -958.360741 Eh
Sum of electronic and thermal Free Energies -958.436642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0946 0.7810 -0.6959 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7029 -96.2991 -119.0373 -1.1296 -2.5769 -1.6951

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