GENERAL INFO

Title: 000031790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -919.459542294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5486 -0.2308 -0.1083 0.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4655 -98.8877 -109.4384 -0.5592 -1.4313 0.7056

JOB |

Energies

Energy Value Units
SCF Done: -919.459497162 Eh
Zero-point correction 0.311728 Eh
Thermal correction to Energy 0.330503 Eh
Thermal correction to Enthalpy 0.331447 Eh
Thermal correction to Gibbs Free Energy 0.263986 Eh
Sum of electronic and zero-point Energies -919.147769 Eh
Sum of electronic and thermal Energies -919.128994 Eh
Sum of electronic and thermal Enthalpies -919.128050 Eh
Sum of electronic and thermal Free Energies -919.195511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5483 -0.1965 0.1608 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5638 -99.2833 -108.9412 0.5483 -1.5994 -2.0571

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