GENERAL INFO

Title: 000228100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O6
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: -882.518423347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.5913 -0.3373 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9113 -90.9862 -102.1052 0.5372 5.2574 -5.2777

JOB |

Energies

Energy Value Units
SCF Done: -882.518497347 Eh
Zero-point correction 0.326496 Eh
Thermal correction to Energy 0.347495 Eh
Thermal correction to Enthalpy 0.348439 Eh
Thermal correction to Gibbs Free Energy 0.276375 Eh
Sum of electronic and zero-point Energies -882.192001 Eh
Sum of electronic and thermal Energies -882.171002 Eh
Sum of electronic and thermal Enthalpies -882.170058 Eh
Sum of electronic and thermal Free Energies -882.242123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6075 -0.6261 -0.2619 0.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8435 -91.3346 -103.1118 -0.0691 -3.1720 5.7121

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