GENERAL INFO

Title: 000287557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O6
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: -881.420507084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 0.6158 -2.6482 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5608 -100.0035 -103.8812 0.2516 1.6501 4.9917

JOB |

Energies

Energy Value Units
SCF Done: -881.420414470 Eh
Zero-point correction 0.305583 Eh
Thermal correction to Energy 0.324920 Eh
Thermal correction to Enthalpy 0.325864 Eh
Thermal correction to Gibbs Free Energy 0.254600 Eh
Sum of electronic and zero-point Energies -881.114831 Eh
Sum of electronic and thermal Energies -881.095494 Eh
Sum of electronic and thermal Enthalpies -881.094550 Eh
Sum of electronic and thermal Free Energies -881.165814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7959 -0.8538 -2.6190 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7873 -100.6533 -102.6373 0.8293 -1.2525 -5.0311

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