GENERAL INFO

Title: 000103612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 8
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: -1070.77050689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 7.2882 0.0284 7.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0174 -142.4788 -120.0483 -0.0469 14.1982 -0.0901

JOB |

Energies

Energy Value Units
SCF Done: -1070.77047242 Eh
Zero-point correction 0.335042 Eh
Thermal correction to Energy 0.360576 Eh
Thermal correction to Enthalpy 0.361520 Eh
Thermal correction to Gibbs Free Energy 0.273703 Eh
Sum of electronic and zero-point Energies -1070.435430 Eh
Sum of electronic and thermal Energies -1070.409896 Eh
Sum of electronic and thermal Enthalpies -1070.408952 Eh
Sum of electronic and thermal Free Energies -1070.496769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 7.2884 -0.0038 7.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2276 -135.7433 -118.8375 -0.0075 16.3675 0.0068

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