GENERAL INFO

Title: 000090255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 6
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: -883.701442014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0743 2.2972 -1.5606 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4422 -93.0503 -104.4441 12.8828 -10.0074 12.0724

JOB |

Energies

Energy Value Units
SCF Done: -883.701425675 Eh
Zero-point correction 0.348134 Eh
Thermal correction to Energy 0.370200 Eh
Thermal correction to Enthalpy 0.371144 Eh
Thermal correction to Gibbs Free Energy 0.289141 Eh
Sum of electronic and zero-point Energies -883.353292 Eh
Sum of electronic and thermal Energies -883.331226 Eh
Sum of electronic and thermal Enthalpies -883.330282 Eh
Sum of electronic and thermal Free Energies -883.412284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -2.3716 -1.5820 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1354 -92.3983 -101.9945 13.9859 10.4271 -10.6702

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