GENERAL INFO

Title: 000138235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 3
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: -733.328686145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.3481 0.0522 0.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7135 -95.2789 -102.4872 0.0033 0.0022 1.7752

JOB |

Energies

Energy Value Units
SCF Done: -733.328812829 Eh
Zero-point correction 0.333080 Eh
Thermal correction to Energy 0.348843 Eh
Thermal correction to Enthalpy 0.349787 Eh
Thermal correction to Gibbs Free Energy 0.289063 Eh
Sum of electronic and zero-point Energies -732.995732 Eh
Sum of electronic and thermal Energies -732.979970 Eh
Sum of electronic and thermal Enthalpies -732.979026 Eh
Sum of electronic and thermal Free Energies -733.039750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.2913 -0.1976 0.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7110 -98.1092 -99.8304 0.0002 -0.0001 -3.8324

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