GENERAL INFO

Title: 000273067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170781
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: -958.729242035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2437 -0.1302 3.1525 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1469 -107.2540 -105.9528 4.5096 9.6893 2.8285

JOB |

Energies

Energy Value Units
SCF Done: -958.729263121 Eh
Zero-point correction 0.336487 Eh
Thermal correction to Energy 0.359764 Eh
Thermal correction to Enthalpy 0.360708 Eh
Thermal correction to Gibbs Free Energy 0.281801 Eh
Sum of electronic and zero-point Energies -958.392777 Eh
Sum of electronic and thermal Energies -958.369499 Eh
Sum of electronic and thermal Enthalpies -958.368555 Eh
Sum of electronic and thermal Free Energies -958.447462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4878 1.2437 2.5009 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7155 -115.2145 -110.7531 7.2952 3.8013 -2.2480

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