GENERAL INFO

Title: 000037289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.450542750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1077 -2.2797 0.8050 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5378 -95.1907 -94.8893 -0.6294 0.3249 -2.1298

JOB |

Energies

Energy Value Units
SCF Done: -696.450573680 Eh
Zero-point correction 0.342668 Eh
Thermal correction to Energy 0.362105 Eh
Thermal correction to Enthalpy 0.363049 Eh
Thermal correction to Gibbs Free Energy 0.290638 Eh
Sum of electronic and zero-point Energies -696.107905 Eh
Sum of electronic and thermal Energies -696.088469 Eh
Sum of electronic and thermal Enthalpies -696.087524 Eh
Sum of electronic and thermal Free Energies -696.159936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 2.2904 -0.8408 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7084 -95.2606 -94.7965 0.6086 -0.2514 -2.1605

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