GENERAL INFO

Title: 000028513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23025
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: -696.403294196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4705 0.3257 -0.3087 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8482 -93.5992 -95.6819 -0.7356 -0.4864 -2.6703

JOB |

Energies

Energy Value Units
SCF Done: -696.403262392 Eh
Zero-point correction 0.343584 Eh
Thermal correction to Energy 0.361744 Eh
Thermal correction to Enthalpy 0.362689 Eh
Thermal correction to Gibbs Free Energy 0.298460 Eh
Sum of electronic and zero-point Energies -696.059678 Eh
Sum of electronic and thermal Energies -696.041518 Eh
Sum of electronic and thermal Enthalpies -696.040574 Eh
Sum of electronic and thermal Free Energies -696.104802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4663 -0.3648 -0.3135 3.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0785 -93.1396 -96.1057 -0.6733 0.7831 2.4527

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