GENERAL INFO

Title: 000247391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150035
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: -732.018023046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0400 -0.3857 -0.3359 1.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5773 -97.2002 -96.0438 -2.4770 2.2274 -2.2918

JOB |

Energies

Energy Value Units
SCF Done: -732.017911617 Eh
Zero-point correction 0.305834 Eh
Thermal correction to Energy 0.322515 Eh
Thermal correction to Enthalpy 0.323459 Eh
Thermal correction to Gibbs Free Energy 0.258559 Eh
Sum of electronic and zero-point Energies -731.712078 Eh
Sum of electronic and thermal Energies -731.695396 Eh
Sum of electronic and thermal Enthalpies -731.694452 Eh
Sum of electronic and thermal Free Energies -731.759353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9991 -0.5718 0.1380 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8753 -99.0191 -94.2136 0.4187 3.3731 0.5457

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