GENERAL INFO

Title: 000024520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16677
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: -696.449704601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4071 -1.9355 1.9503 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2652 -92.2880 -95.0725 3.1476 -0.7466 0.6077

JOB |

Energies

Energy Value Units
SCF Done: -696.449697192 Eh
Zero-point correction 0.342525 Eh
Thermal correction to Energy 0.361987 Eh
Thermal correction to Enthalpy 0.362931 Eh
Thermal correction to Gibbs Free Energy 0.289922 Eh
Sum of electronic and zero-point Energies -696.107172 Eh
Sum of electronic and thermal Energies -696.087710 Eh
Sum of electronic and thermal Enthalpies -696.086766 Eh
Sum of electronic and thermal Free Energies -696.159775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4155 2.0803 -1.7885 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9381 -92.3756 -94.9987 -3.4143 0.6629 0.8254

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