GENERAL INFO

Title: 000113555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -804.085474665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3699 -2.6658 2.6792 3.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0329 -107.4810 -82.5315 4.7187 -8.7647 -2.3630

JOB |

Energies

Energy Value Units
SCF Done: -804.085530544 Eh
Zero-point correction 0.273449 Eh
Thermal correction to Energy 0.290517 Eh
Thermal correction to Enthalpy 0.291461 Eh
Thermal correction to Gibbs Free Energy 0.228437 Eh
Sum of electronic and zero-point Energies -803.812082 Eh
Sum of electronic and thermal Energies -803.795013 Eh
Sum of electronic and thermal Enthalpies -803.794069 Eh
Sum of electronic and thermal Free Energies -803.857094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0455 -2.8238 2.5387 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5559 -105.3108 -82.8789 7.9906 -8.0068 -4.7170

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