GENERAL INFO

Title: 000227427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.322135602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9619 1.2405 -1.9409 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1795 -93.0631 -102.2479 -0.0118 4.3110 2.6380

JOB |

Energies

Energy Value Units
SCF Done: -733.322075450 Eh
Zero-point correction 0.331619 Eh
Thermal correction to Energy 0.347636 Eh
Thermal correction to Enthalpy 0.348581 Eh
Thermal correction to Gibbs Free Energy 0.287858 Eh
Sum of electronic and zero-point Energies -732.990456 Eh
Sum of electronic and thermal Energies -732.974439 Eh
Sum of electronic and thermal Enthalpies -732.973495 Eh
Sum of electronic and thermal Free Energies -733.034217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8999 0.6463 -2.2371 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9379 -92.2982 -102.8390 1.2075 3.8385 -0.3967

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