GENERAL INFO

Title: 000238820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.970765470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6968 -0.5497 -0.5951 1.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5967 -89.6656 -82.7737 0.9600 3.8420 2.0012

JOB |

Energies

Energy Value Units
SCF Done: -655.970621518 Eh
Zero-point correction 0.296455 Eh
Thermal correction to Energy 0.311249 Eh
Thermal correction to Enthalpy 0.312193 Eh
Thermal correction to Gibbs Free Energy 0.253025 Eh
Sum of electronic and zero-point Energies -655.674167 Eh
Sum of electronic and thermal Energies -655.659373 Eh
Sum of electronic and thermal Enthalpies -655.658428 Eh
Sum of electronic and thermal Free Energies -655.717597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6552 0.8315 -0.1469 1.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9420 -82.9473 -89.4228 -3.9804 -0.6808 2.4920

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