GENERAL INFO

Title: 000249552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O7
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: -956.574362043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9487 -0.7643 1.8097 5.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7621 -109.8979 -112.9860 1.5769 2.8708 12.7093

JOB |

Energies

Energy Value Units
SCF Done: -956.574318490 Eh
Zero-point correction 0.305125 Eh
Thermal correction to Energy 0.326578 Eh
Thermal correction to Enthalpy 0.327523 Eh
Thermal correction to Gibbs Free Energy 0.254217 Eh
Sum of electronic and zero-point Energies -956.269193 Eh
Sum of electronic and thermal Energies -956.247740 Eh
Sum of electronic and thermal Enthalpies -956.246796 Eh
Sum of electronic and thermal Free Energies -956.320101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2383 0.0815 0.9465 5.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2473 -117.9946 -104.2674 6.0398 0.4023 -10.5252

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