GENERAL INFO

Title: 000270322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O5
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: -882.410876994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2328 0.2324 -1.6088 1.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5915 -86.3012 -117.0915 0.7962 11.6483 -5.0023

JOB |

Energies

Energy Value Units
SCF Done: -882.410820738 Eh
Zero-point correction 0.313355 Eh
Thermal correction to Energy 0.333290 Eh
Thermal correction to Enthalpy 0.334234 Eh
Thermal correction to Gibbs Free Energy 0.261387 Eh
Sum of electronic and zero-point Energies -882.097465 Eh
Sum of electronic and thermal Energies -882.077531 Eh
Sum of electronic and thermal Enthalpies -882.076587 Eh
Sum of electronic and thermal Free Energies -882.149433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7089 0.0917 -1.4778 1.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7460 -102.4584 -116.4659 14.9299 9.3602 -7.6216

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