GENERAL INFO

Title: 000242462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146019
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: -919.511118566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1134 1.5044 -3.1487 3.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8578 -100.6321 -107.1526 -2.6354 1.2262 0.4705

JOB |

Energies

Energy Value Units
SCF Done: -919.511097997 Eh
Zero-point correction 0.309481 Eh
Thermal correction to Energy 0.331258 Eh
Thermal correction to Enthalpy 0.332202 Eh
Thermal correction to Gibbs Free Energy 0.255735 Eh
Sum of electronic and zero-point Energies -919.201617 Eh
Sum of electronic and thermal Energies -919.179840 Eh
Sum of electronic and thermal Enthalpies -919.178896 Eh
Sum of electronic and thermal Free Energies -919.255363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4283 -0.8013 -3.3710 3.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9340 -101.8204 -107.9748 0.8966 -1.2380 -0.7072

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