GENERAL INFO

Title: 000227801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3
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: -732.095494858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0862 -1.1683 -0.9948 6.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6835 -108.9458 -92.0907 2.3634 4.1384 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -732.095502325 Eh
Zero-point correction 0.303330 Eh
Thermal correction to Energy 0.321510 Eh
Thermal correction to Enthalpy 0.322455 Eh
Thermal correction to Gibbs Free Energy 0.252929 Eh
Sum of electronic and zero-point Energies -731.792172 Eh
Sum of electronic and thermal Energies -731.773992 Eh
Sum of electronic and thermal Enthalpies -731.773048 Eh
Sum of electronic and thermal Free Energies -731.842573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0748 -1.2081 1.0166 6.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2469 -108.8956 -92.0763 -2.5355 4.3620 0.0843

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