GENERAL INFO

Title: 000159322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96514
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: -696.423816317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5624 1.6561 -2.0811 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1823 -97.4246 -93.9473 -3.1411 8.6216 2.7319

JOB |

Energies

Energy Value Units
SCF Done: -696.423849655 Eh
Zero-point correction 0.342120 Eh
Thermal correction to Energy 0.361867 Eh
Thermal correction to Enthalpy 0.362811 Eh
Thermal correction to Gibbs Free Energy 0.289658 Eh
Sum of electronic and zero-point Energies -696.081729 Eh
Sum of electronic and thermal Energies -696.061983 Eh
Sum of electronic and thermal Enthalpies -696.061039 Eh
Sum of electronic and thermal Free Energies -696.134192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5660 1.7428 2.0060 3.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1179 -97.7500 -93.6512 3.4484 8.5370 -2.6079

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