GENERAL INFO

Title: 000219661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O6
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: -919.461764670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0266 0.6725 -0.7345 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2099 -112.7204 -107.8896 4.2062 -2.0440 -3.0035

JOB |

Energies

Energy Value Units
SCF Done: -919.461766282 Eh
Zero-point correction 0.312263 Eh
Thermal correction to Energy 0.330759 Eh
Thermal correction to Enthalpy 0.331703 Eh
Thermal correction to Gibbs Free Energy 0.265602 Eh
Sum of electronic and zero-point Energies -919.149504 Eh
Sum of electronic and thermal Energies -919.131008 Eh
Sum of electronic and thermal Enthalpies -919.130063 Eh
Sum of electronic and thermal Free Energies -919.196164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0027 -0.6813 0.7889 2.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8975 -113.3288 -107.5588 -3.4469 2.4430 -2.5323

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