GENERAL INFO

Title: 000230386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140852
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: -919.457481094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3100 0.2628 -0.1201 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4185 -106.3331 -104.5695 -6.1780 -2.5881 1.0299

JOB |

Energies

Energy Value Units
SCF Done: -919.457494929 Eh
Zero-point correction 0.311559 Eh
Thermal correction to Energy 0.330290 Eh
Thermal correction to Enthalpy 0.331234 Eh
Thermal correction to Gibbs Free Energy 0.264455 Eh
Sum of electronic and zero-point Energies -919.145936 Eh
Sum of electronic and thermal Energies -919.127205 Eh
Sum of electronic and thermal Enthalpies -919.126261 Eh
Sum of electronic and thermal Free Energies -919.193040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2995 0.2529 0.1598 0.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7522 -106.1382 -104.4269 6.2391 -1.7863 -1.5922

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