GENERAL INFO

Title: 000113556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -882.579852229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9916 -0.6158 3.1170 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3596 -124.9610 -99.1130 4.6369 -9.2322 2.5871

JOB |

Energies

Energy Value Units
SCF Done: -882.579863934 Eh
Zero-point correction 0.328254 Eh
Thermal correction to Energy 0.348375 Eh
Thermal correction to Enthalpy 0.349319 Eh
Thermal correction to Gibbs Free Energy 0.278414 Eh
Sum of electronic and zero-point Energies -882.251610 Eh
Sum of electronic and thermal Energies -882.231489 Eh
Sum of electronic and thermal Enthalpies -882.230545 Eh
Sum of electronic and thermal Free Energies -882.301450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9563 0.6743 -3.1386 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0599 -125.2210 -99.2993 -4.2506 9.2109 3.0427

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